1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine

C24H43NS — CID 155000940

IUPAC1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
SMILESCCCCCCSCCCC(C)CC1=CC=C(CC(CC)NC)CC=C1
InChIInChI=1S/C24H43NS/c1-5-7-8-9-17-26-18-11-12-21(3)19-22-13-10-14-23(16-15-22)20-24(6-2)25-4/h10,13,15-16,21,24-25H,5-9,11-12,14,17-20H2,1-4H3
InChIKeyIRTKXEIVXFBKFA-UHFFFAOYSA-N
MW377.68 g/mol
LogP7.31
Rot. Bonds15

About 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine

1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine (PubChem CID 155000940) has the molecular formula C24H43NS and a molecular weight of 377.68 g/mol. Its IUPAC name is 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
PubChem CID155000940
Molecular FormulaC24H43NS
Molecular Weight377.68 g/mol
Exact Mass377.31
IUPAC Name1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
SMILESCCCCCCSCCCC(C)CC1=CC=C(CC(CC)NC)CC=C1
InChIInChI=1S/C24H43NS/c1-5-7-8-9-17-26-18-11-12-21(3)19-22-13-10-14-23(16-15-22)20-24(6-2)25-4/h10,13,15-16,21,24-25H,5-9,11-12,14,17-20H2,1-4H3
InChIKeyIRTKXEIVXFBKFA-UHFFFAOYSA-N
XLogP7.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129016252
CID 129016254
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CID 132196172
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CID 134310090
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CID 134568497
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CID 138528345
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CID 138599460
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CID 141770757
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine (CID 155000940) is 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine is CCCCCCSCCCC(C)CC1=CC=C(CC(CC)NC)CC=C1.
What is the InChIKey of 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine?
The InChIKey is IRTKXEIVXFBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NS/c1-5-7-8-9-17-26-18-11-12-21(3)19-22-13-10-14-23(16-15-22)20-24(6-2)25-4/h10,13,15-16,21,24-25H,5-9,11-12,14,17-20H2,1-4H3.
What are the key properties of 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine?
1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine has a molecular weight of 377.68 g/mol, XLogP of 7.31, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 155000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).