1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine

C39H78N2 — CID 57023534

IUPAC1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)N
InChIInChI=1S/C39H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(38-39(3)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38,40H2,1-3H3
InChIKeyHFKMRCACDGIWOH-UHFFFAOYSA-N
MW575.07 g/mol
LogP12.71
Rot. Bonds34

About 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine

1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine (PubChem CID 57023534) has the molecular formula C39H78N2 and a molecular weight of 575.07 g/mol. Its IUPAC name is 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine
PubChem CID57023534
Molecular FormulaC39H78N2
Molecular Weight575.07 g/mol
Exact Mass574.62
IUPAC Name1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)N
InChIInChI=1S/C39H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(38-39(3)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38,40H2,1-3H3
InChIKeyHFKMRCACDGIWOH-UHFFFAOYSA-N
XLogP12.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dioleylamine
CID 11214516
Clathculin A
CID 10519632
Clathculin B
CID 10734505
(Z)-N-(3-aminopropyl)-N(or N')-9-octadecenylpropane-1,3-diamine
CID 87629710
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408
N,N'-bis(3-aminopropyl)-N,N'-bis(octadec-9-enyl)butane-1,4-diamine
CID 72473654
2-[Dimethyl(octadec-9-enyl)azaniumyl]ethyl-dimethyl-octadec-9-enylazanium
CID 73684984
n-Oleylpropylenediamine
CID 87594581
Oleyldiathylathylendiamin
CID 88516506
N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine
CID 91068379
N'-(3-aminopropyl)-N'-octadec-9-enylpropane-1,3-diamine
CID 111264
(Z)-N-[(E)-octadec-9-enyl]octadec-9-en-1-amine
CID 6441041

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine?
The IUPAC name of 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine (CID 57023534) is 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)N.
What is the InChIKey of 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine?
The InChIKey is HFKMRCACDGIWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(38-39(3)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38,40H2,1-3H3.
What are the key properties of 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine?
1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine has a molecular weight of 575.07 g/mol, XLogP of 12.71, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis(octadec-9-enyl)propane-1,2-diamine is sourced from PubChem (CID 57023534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).