N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine

C46H94N4 — CID 59645540

IUPACN'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CN)CC(C)CN
InChIInChI=1S/C46H94N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-45(3)41-47)39-40-50(44-46(4)42-48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-46H,5-18,23-44,47-48H2,1-4H3/b21-19-,22-20-
InChIKeyKWUPKVPGKZQSSE-WRBBJXAJSA-N
MW703.29 g/mol
LogP12.85
Rot. Bonds41

About N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine

N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 59645540) has the molecular formula C46H94N4 and a molecular weight of 703.29 g/mol. Its IUPAC name is N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID59645540
Molecular FormulaC46H94N4
Molecular Weight703.29 g/mol
Exact Mass702.75
IUPAC NameN'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CN)CC(C)CN
InChIInChI=1S/C46H94N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-45(3)41-47)39-40-50(44-46(4)42-48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-46H,5-18,23-44,47-48H2,1-4H3/b21-19-,22-20-
InChIKeyKWUPKVPGKZQSSE-WRBBJXAJSA-N
XLogP12.85
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.29
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-[(E)-nonadec-9-enyl]amino]ethyl]-2-methyl-N'-[(E)-nonadec-9-enyl]propane-1,3-diamine
CID 89206135
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
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
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
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
N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine
CID 90802603
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)-tetradecan-2-ylamino]butyl]-2-methyl-N'-tetradecan-2-ylpropane-1,3-diamine;N'-[2-[2-[2-[3-aminopropyl-[(Z)-octadec-9-enyl]amino]ethoxy]ethoxy]ethyl]-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 90744220
1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine
CID 54128671
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
CID 71498362

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of 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) is N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCCN(CCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CN)CC(C)CN.
What is the InChIKey of N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is KWUPKVPGKZQSSE-WRBBJXAJSA-N. The full InChI is InChI=1S/C46H94N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-45(3)41-47)39-40-50(44-46(4)42-48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-46H,5-18,23-44,47-48H2,1-4H3/b21-19-,22-20-.
What are the key properties of N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 703.29 g/mol, XLogP of 12.85, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 59645540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).