N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine

C41H81N — CID 174290780

IUPACN-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine
SMILESC=C(CC)CCCCCCCCC(CCCCCCCCC(=C)CC(CCCCCC)CCCCCC)NCCCC
InChIInChI=1S/C41H81N/c1-7-11-14-26-32-40(33-27-15-12-8-2)37-39(6)31-25-21-17-19-23-29-35-41(42-36-13-9-3)34-28-22-18-16-20-24-30-38(5)10-4/h40-42H,5-37H2,1-4H3
InChIKeyFCJGXXSTPLMXKV-UHFFFAOYSA-N
MW588.11 g/mol
LogP14.46
Rot. Bonds35

About N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine

N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine (PubChem CID 174290780) has the molecular formula C41H81N and a molecular weight of 588.11 g/mol. Its IUPAC name is N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine.

Molecular Properties

Compound NameN-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine
PubChem CID174290780
Molecular FormulaC41H81N
Molecular Weight588.11 g/mol
Exact Mass587.64
IUPAC NameN-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine
SMILESC=C(CC)CCCCCCCCC(CCCCCCCCC(=C)CC(CCCCCC)CCCCCC)NCCCC
InChIInChI=1S/C41H81N/c1-7-11-14-26-32-40(33-27-15-12-8-2)37-39(6)31-25-21-17-19-23-29-35-41(42-36-13-9-3)34-28-22-18-16-20-24-30-38(5)10-4/h40-42H,5-37H2,1-4H3
InChIKeyFCJGXXSTPLMXKV-UHFFFAOYSA-N
XLogP14.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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3,8-dimethylidenetetradecane
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1-dec-1-en-2-yl-1-(21-hexyl-19-methylideneheptacosan-10-yl)-2-methylhydrazine
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11-ethyl-9-methylidenehexadec-1-ene
CID 155570249
5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
2-methyl-N-propyltridec-1-en-4-amine
CID 105004090
(15Z,18Z)-N-ethyl-4-methylidene-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
CID 139380837
14-ethyl-11-methylideneoctacosane
CID 142291477
4-(decylamino)dodecanoic acid
CID 19918566

Frequently Asked Questions

What is the IUPAC name of N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine?
The IUPAC name of N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine (CID 174290780) is N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine.
What is the SMILES notation for N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine?
The canonical SMILES for N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine is C=C(CC)CCCCCCCCC(CCCCCCCCC(=C)CC(CCCCCC)CCCCCC)NCCCC.
What is the InChIKey of N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine?
The InChIKey is FCJGXXSTPLMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N/c1-7-11-14-26-32-40(33-27-15-12-8-2)37-39(6)31-25-21-17-19-23-29-35-41(42-36-13-9-3)34-28-22-18-16-20-24-30-38(5)10-4/h40-42H,5-37H2,1-4H3.
What are the key properties of N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine?
N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine has a molecular weight of 588.11 g/mol, XLogP of 14.46, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine is sourced from PubChem (CID 174290780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).