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

C130H274N12 — CID 91110877

About 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

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 (PubChem CID 91110877) has the molecular formula C130H274N12 and a molecular weight of 2005.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91110877
• Molecular Formula: C130H274N12
• Molecular Weight: 2005.71 g/mol
• Exact Mass: 2004.18
• IUPAC Name: 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
• SMILES: CCCCCCCC/C=C\CCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CN)CC(C)CN.CCCCCCCCCCCCC(C)N(CCN(CC(C)CN)C(C)CCCCCCCCCCCC)CC(C)CN.CCCCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCCCC)CC(C)CN
• InChI: InChI=1S/C48H98N4.C44H94N4.C38H82N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-51(45-47(3)43-49)41-37-38-42-52(46-48(4)44-50)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-7-9-11-13-15-17-19-21-23-25-27-29-33-43(5)47(39-41(3)37-45)35-31-32-36-48(40-42(4)38-46)44(6)34-30-28-26-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-23-25-27-37(5)41(33-35(3)31-39)29-30-42(34-36(4)32-40)38(6)28-26-24-22-20-18-16-14-12-10-8-2/h19-22,47-48H,5-18,23-46,49-50H2,1-4H3;41-44H,7-40,45-46H2,1-6H3;35-38H,7-34,39-40H2,1-6H3/b21-19-,22-20-
• InChIKey: HIRXLUQHCQBFHH-ZEUFFFBISA-N
• XLogP: 36.33
• TPSA: 175.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 115
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.71
LogP ≤ 5	36.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCC/C=C\CCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CN)CC(C)CN.CCCCCCCCCCCCC(C)N(CCN(CC(C)CN)C(C)CCCCCCCCCCCC)CC(C)CN.CCCCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCCCC)CC(C)CN.

What is the InChIKey of 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?

The InChIKey is HIRXLUQHCQBFHH-ZEUFFFBISA-N. The full InChI is InChI=1S/C48H98N4.C44H94N4.C38H82N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-51(45-47(3)43-49)41-37-38-42-52(46-48(4)44-50)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-7-9-11-13-15-17-19-21-23-25-27-29-33-43(5)47(39-41(3)37-45)35-31-32-36-48(40-42(4)38-46)44(6)34-30-28-26-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-23-25-27-37(5)41(33-35(3)31-39)29-30-42(34-36(4)32-40)38(6)28-26-24-22-20-18-16-14-12-10-8-2/h19-22,47-48H,5-18,23-46,49-50H2,1-4H3;41-44H,7-40,45-46H2,1-6H3;35-38H,7-34,39-40H2,1-6H3/b21-19-,22-20-;;.

What are the key properties of 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?

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 has a molecular weight of 2005.71 g/mol, XLogP of 36.33, 115 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91110877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).