1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine

C58H114N2 — CID 175869550

IUPAC1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNC(CC)CN(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H114N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-58(8-4)57-60(55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32,58-59H,5-26,33-57H2,1-4H3/b30-27-,31-28-,32-29-
InChIKeySFMWWGKVKOGGED-PGEUSFDPSA-N
MW839.56 g/mol
LogP19.77
Rot. Bonds52

About 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine

1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine (PubChem CID 175869550) has the molecular formula C58H114N2 and a molecular weight of 839.56 g/mol. Its IUPAC name is 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
PubChem CID175869550
Molecular FormulaC58H114N2
Molecular Weight839.56 g/mol
Exact Mass838.90
IUPAC Name1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNC(CC)CN(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H114N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-58(8-4)57-60(55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32,58-59H,5-26,33-57H2,1-4H3/b30-27-,31-28-,32-29-
InChIKeySFMWWGKVKOGGED-PGEUSFDPSA-N
XLogP19.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.56
LogP ≤ 519.77
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'}

Analyze 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-N-octadec-9-enylpentane-1,3-diamine
CID 154328629
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-N-hexyl-1-N,1-N-dimethylbutane-1,2-diamine
CID 102401711
1-N-[1-[bis(octadec-9-enyl)amino]propan-2-yl]propane-1,2-diamine
CID 54128671
4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
CID 163439854
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
CID 118235407
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'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 59645540
2-[[1-amino-3-[4-[[3-amino-2-(2-sulfanylethylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propan-2-yl]amino]ethanethiol
CID 176699844
N-hexan-3-ylhexan-1-amine
CID 62117591
N-tridecylpentadecan-3-amine
CID 88820168

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine?
The IUPAC name of 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine (CID 175869550) is 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCNC(CC)CN(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine?
The InChIKey is SFMWWGKVKOGGED-PGEUSFDPSA-N. The full InChI is InChI=1S/C58H114N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-58(8-4)57-60(55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32,58-59H,5-26,33-57H2,1-4H3/b30-27-,31-28-,32-29-.
What are the key properties of 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine?
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine has a molecular weight of 839.56 g/mol, XLogP of 19.77, 52 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine is sourced from PubChem (CID 175869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).