1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine

C24H52N2 — CID 139642317

IUPAC1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCCCNC(C)N(CC)CC
InChIInChI=1S/C24H52N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24(4)26(6-2)7-3/h24-25H,5-23H2,1-4H3
InChIKeyVCOROUDOEWBHBE-UHFFFAOYSA-N
MW368.69 g/mol
LogP7.53
Rot. Bonds21

About 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine

1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine (PubChem CID 139642317) has the molecular formula C24H52N2 and a molecular weight of 368.69 g/mol. Its IUPAC name is 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine.

Molecular Properties

Compound Name1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
PubChem CID139642317
Molecular FormulaC24H52N2
Molecular Weight368.69 g/mol
Exact Mass368.41
IUPAC Name1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCCCNC(C)N(CC)CC
InChIInChI=1S/C24H52N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24(4)26(6-2)7-3/h24-25H,5-23H2,1-4H3
InChIKeyVCOROUDOEWBHBE-UHFFFAOYSA-N
XLogP7.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N',1-N'-dimethyl-1-N-octadecylethane-1,1-diamine
CID 87986507
1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 174359421
1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
CID 174394237
N-propan-2-ylicosan-1-amine
CID 87246132
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
(1S)-1-(hexylamino)ethanethiol
CID 142113099
1-N-butyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 90058394
N-butan-2-yldodecan-1-amine
CID 63489622
1-N'-nonylethane-1,1-diamine
CID 141374358
molecular hydrogen;N-propan-2-ylnonan-1-amine
CID 166461486
N-butan-2-ylundecan-1-amine
CID 151961423
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine?
The IUPAC name of 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine (CID 139642317) is 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine.
What is the SMILES notation for 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine?
The canonical SMILES for 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine is CCCCCCCCCCCCCCCCCCNC(C)N(CC)CC.
What is the InChIKey of 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine?
The InChIKey is VCOROUDOEWBHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24(4)26(6-2)7-3/h24-25H,5-23H2,1-4H3.
What are the key properties of 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine?
1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine has a molecular weight of 368.69 g/mol, XLogP of 7.53, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine is sourced from PubChem (CID 139642317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).