1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine

C42H85N3 — CID 54128671

IUPAC1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)NCC(C)N
InChIInChI=1S/C42H85N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(40-42(4)44-39-41(3)43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-42,44H,5-18,23-40,43H2,1-4H3
InChIKeyNSTJNIUINIKFHR-UHFFFAOYSA-N
MW632.16 g/mol
LogP12.69
Rot. Bonds37

About 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine

1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine (PubChem CID 54128671) has the molecular formula C42H85N3 and a molecular weight of 632.16 g/mol. Its IUPAC name is 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine
PubChem CID54128671
Molecular FormulaC42H85N3
Molecular Weight632.16 g/mol
Exact Mass631.67
IUPAC Name1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)NCC(C)N
InChIInChI=1S/C42H85N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(40-42(4)44-39-41(3)43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-42,44H,5-18,23-40,43H2,1-4H3
InChIKeyNSTJNIUINIKFHR-UHFFFAOYSA-N
XLogP12.69
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 512.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 59645540
N'-[2-[(3-amino-2-methylpropyl)-[(E)-nonadec-9-enyl]amino]ethyl]-2-methyl-N'-[(E)-nonadec-9-enyl]propane-1,3-diamine
CID 89206135
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
1-N-(3-aminopropyl)-1-N-dodecylpropane-1,2-diamine
CID 139915340
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
(E)-dodec-4-en-2-amine
CID 55254669
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
N'-[4-[(3-amino-2-methylpropyl)-hexadecan-2-ylamino]butyl]-N'-hexadecan-2-yl-2-methylpropane-1,3-diamine;N'-[4-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]butyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;N'-[2-[(3-amino-2-methylpropyl)-tetradecan-2-ylamino]ethyl]-2-methyl-N'-tetradecan-2-ylpropane-1,3-diamine
CID 91110877

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine (CID 54128671) is 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)NCC(C)N.
What is the InChIKey of 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine?
The InChIKey is NSTJNIUINIKFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(40-42(4)44-39-41(3)43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-42,44H,5-18,23-40,43H2,1-4H3.
What are the key properties of 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine?
1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine has a molecular weight of 632.16 g/mol, XLogP of 12.69, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine is sourced from PubChem (CID 54128671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).