Basic information
- Name:
Urea,N,N'-bis[3-(dimethylamino)propyl]-
- CAS No.:
52338-87-1
- Molecular Structure:
![Molecular Structure of 52338-87-1 (Urea,N,N'-bis[3-(dimethylamino)propyl]-)](http://www.lookchem.com/300w/2010/0621/52338-87-1.jpg)
- Formula:
- C11H26N4O
- Molecular Weight:
- 230.3503
- Synonyms:
- Urea,1,3-bis(3-dimethylaminopropyl)- (6CI);1,3-Bis[3-(dimethylamino)propyl]urea;N,N'-Bis[3-(dimethylamino)propyl]urea;
- EINECS:
- 257-861-2
- Density:
- 0.962 g/cm3
- Boiling Point:
- 377.8 °C at 760 mmHg
- Flash Point:
- 182.3 °C
- Appearance:
- clear, light yellow liquid
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Specification
The IUPAC name of Urea, N,N'-bis(3-(dimethylamino)propyl)- is 1,3-bis[3-(dimethylamino)propyl]urea. With the CAS registry number 52338-87-1, it is also named as N,N'-Bis(3-(dimethylamino)propyl)urea. In addition, its molecular formula is C11H26N4O and molecular weight is 230.35034.
The other characteristics of Urea, N,N'-bis(3-(dimethylamino)propyl)- can be summarized as: (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.37; (4)ACD/LogD (pH 7.4): -3.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 8; (12)Polar Surface Area: 30.03 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 67.67 cm3; (15)Molar Volume: 239.3 cm3; (16)Polarizability: 26.82×10-24cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 0.962 g/cm3; (19)Flash Point: 182.3 °C; (20)Enthalpy of Vaporization: 62.56 kJ/mol; (21)Boiling Point: 377.8 °C at 760 mmHg; (22)Vapour Pressure: 6.58E-06 mmHg at 25 °C; (23)EINECS: 257-861-2.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(NCCCN(C)C)NCCCN(C)C
(2)InChI:InChI=1/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)
(3)InChIKey:FCQPNTOQFPJCMF-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)
(5)Std. InChIKey:FCQPNTOQFPJCMF-UHFFFAOYSA-N