N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine

C55H105N3 — CID 90802603

IUPACN,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CC)CC(C)CC.c1ccncc1
InChIInChI=1S/C50H100N2.C5H5N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;1-5H/b25-23-,26-24-;
InChIKeyWRBOSMHKVQWBJU-NACWDSPKSA-N
MW808.47 g/mol
LogP17.62
Rot. Bonds43

About N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine

N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine (PubChem CID 90802603) has the molecular formula C55H105N3 and a molecular weight of 808.47 g/mol. Its IUPAC name is N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine.

Molecular Properties

Compound NameN,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine
PubChem CID90802603
Molecular FormulaC55H105N3
Molecular Weight808.47 g/mol
Exact Mass807.83
IUPAC NameN,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CC)CC(C)CC.c1ccncc1
InChIInChI=1S/C50H100N2.C5H5N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;1-5H/b25-23-,26-24-;
InChIKeyWRBOSMHKVQWBJU-NACWDSPKSA-N
XLogP17.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.47
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine with MolForge

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Launch Full Analysis

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
N-(chloromethyl)-N-(2-methylbutyl)decan-1-amine
CID 167141419
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
(Z)-octadec-9-enoyl chloride;pyridine
CID 159292084
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
(Z)-3-methylheptadec-6-ene
CID 159647190
(E)-3-methylnonadec-5-ene
CID 145095642
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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine?
The IUPAC name of N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine (CID 90802603) is N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine.
What is the SMILES notation for N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine?
The canonical SMILES for N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine is CCCCCCCC/C=C\CCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CC(C)CC)CC(C)CC.c1ccncc1.
What is the InChIKey of N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine?
The InChIKey is WRBOSMHKVQWBJU-NACWDSPKSA-N. The full InChI is InChI=1S/C50H100N2.C5H5N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;1-5H/b25-23-,26-24-;.
What are the key properties of N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine?
N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine has a molecular weight of 808.47 g/mol, XLogP of 17.62, 43 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylbutyl)-N,N'-bis[(Z)-octadec-9-enyl]butane-1,4-diamine;pyridine is sourced from PubChem (CID 90802603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).