N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine

C39H80N2 — CID 155199642

IUPACN'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine
SMILESCCCCCCCCCCCCCCC/C=C/CC(CCCCCCCCCCCCCCCCC)CNCNC
InChIInChI=1S/C39H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(37-41-38-40-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,34,39-41H,4-31,33,35-38H2,1-3H3/b34-32+
InChIKeyCDYVPXXLGDPWGM-NWBJSICCSA-N
MW577.08 g/mol
LogP13.06
Rot. Bonds36

About N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine

N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine (PubChem CID 155199642) has the molecular formula C39H80N2 and a molecular weight of 577.08 g/mol. Its IUPAC name is N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine
PubChem CID155199642
Molecular FormulaC39H80N2
Molecular Weight577.08 g/mol
Exact Mass576.63
IUPAC NameN'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine
SMILESCCCCCCCCCCCCCCC/C=C/CC(CCCCCCCCCCCCCCCCC)CNCNC
InChIInChI=1S/C39H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(37-41-38-40-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,34,39-41H,4-31,33,35-38H2,1-3H3/b34-32+
InChIKeyCDYVPXXLGDPWGM-NWBJSICCSA-N
XLogP13.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 513.06
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(7-fluorodecyl)-N'-(1-methylcyclopent-3-en-1-yl)methanediamine
CID 143831240
butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
CID 54472086
N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine
CID 56617191
N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069474
(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine
CID 58069533
N,N'-dimethyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069871
N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine
CID 59936923
N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
CID 66778059
(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722436
2-Methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722438
N-octadec-9-enyl-N'-[[[(octadec-9-enylamino)methylamino]methylamino]methyl]methanediamine
CID 72600363
N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686070

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine?
The IUPAC name of N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine (CID 155199642) is N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine.
What is the SMILES notation for N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine?
The canonical SMILES for N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine is CCCCCCCCCCCCCCC/C=C/CC(CCCCCCCCCCCCCCCCC)CNCNC.
What is the InChIKey of N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine?
The InChIKey is CDYVPXXLGDPWGM-NWBJSICCSA-N. The full InChI is InChI=1S/C39H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(37-41-38-40-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,34,39-41H,4-31,33,35-38H2,1-3H3/b34-32+.
What are the key properties of N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine?
N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine has a molecular weight of 577.08 g/mol, XLogP of 13.06, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-heptadecylicos-4-enyl]-N-methylmethanediamine is sourced from PubChem (CID 155199642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).