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

C132H278N12O2 — CID 90744220

IUPACN'-[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
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCN)CCOCCOCCN(CCCN)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCC)CC(C)CN.CCCCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCCCC)CC(C)CN
InChIInChI=1S/C48H98N4O2.C44H94N4.C40H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-51(41-35-37-49)43-45-53-47-48-54-46-44-52(42-36-38-50)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;1-7-9-11-13-15-17-19-21-23-25-29-39(5)43(35-37(3)33-41)31-27-28-32-44(36-38(4)34-42)40(6)30-26-24-22-20-18-16-14-12-10-8-2/h17-20H,3-16,21-50H2,1-2H3;41-44H,7-40,45-46H2,1-6H3;37-40H,7-36,41-42H2,1-6H3/b19-17-,20-18-;;
InChIKeyUCXGUVFMFTYFJE-AXMZSLBLSA-N
MW2065.76 g/mol
LogP35.88
Rot. Bonds121

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)-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

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 (PubChem CID 90744220) has the molecular formula C132H278N12O2 and a molecular weight of 2065.76 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)-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.

Molecular Properties

Compound NameN'-[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
PubChem CID90744220
Molecular FormulaC132H278N12O2
Molecular Weight2065.76 g/mol
Exact Mass2064.20
IUPAC NameN'-[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
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCN)CCOCCOCCN(CCCN)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCC)CC(C)CN.CCCCCCCCCCCCCCC(C)N(CCCCN(CC(C)CN)C(C)CCCCCCCCCCCCCC)CC(C)CN
InChIInChI=1S/C48H98N4O2.C44H94N4.C40H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-51(41-35-37-49)43-45-53-47-48-54-46-44-52(42-36-38-50)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;1-7-9-11-13-15-17-19-21-23-25-29-39(5)43(35-37(3)33-41)31-27-28-32-44(36-38(4)34-42)40(6)30-26-24-22-20-18-16-14-12-10-8-2/h17-20H,3-16,21-50H2,1-2H3;41-44H,7-40,45-46H2,1-6H3;37-40H,7-36,41-42H2,1-6H3/b19-17-,20-18-;;
InChIKeyUCXGUVFMFTYFJE-AXMZSLBLSA-N
XLogP35.88
TPSA194.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds121
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.76
LogP ≤ 535.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine
CID 171607256
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
N'-(5-aminopentyl)-N'-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]pentane-1,5-diamine
CID 88853551
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N',N'-diheptylpropane-1,3-diamine
CID 22251174

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)-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?
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)-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) 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)-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.
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)-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?
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)-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 is CCCCCCCC/C=C\CCCCCCCCN(CCCN)CCOCCOCCN(CCCN)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCC(C)N(CCCCN(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)-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?
The InChIKey is UCXGUVFMFTYFJE-AXMZSLBLSA-N. The full InChI is InChI=1S/C48H98N4O2.C44H94N4.C40H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-51(41-35-37-49)43-45-53-47-48-54-46-44-52(42-36-38-50)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;1-7-9-11-13-15-17-19-21-23-25-29-39(5)43(35-37(3)33-41)31-27-28-32-44(36-38(4)34-42)40(6)30-26-24-22-20-18-16-14-12-10-8-2/h17-20H,3-16,21-50H2,1-2H3;41-44H,7-40,45-46H2,1-6H3;37-40H,7-36,41-42H2,1-6H3/b19-17-,20-18-;;.
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)-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?
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 has a molecular weight of 2065.76 g/mol, XLogP of 35.88, 121 rotatable bonds, 6 hydrogen bond donors, and 14 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)-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 is sourced from PubChem (CID 90744220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).