N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine

C31H53NS — CID 137414296

IUPACN-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2CC=C(CCC)C=C12
InChIInChI=1S/C31H53NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-27(3)30-26-33-31-23-22-28(21-5-2)25-29(30)31/h22,25-26,31-32H,3-21,23-24H2,1-2H3
InChIKeyKDDSWIQTPIENLB-UHFFFAOYSA-N
MW471.84 g/mol
LogP10.41
Rot. Bonds21

About N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine

N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine (PubChem CID 137414296) has the molecular formula C31H53NS and a molecular weight of 471.84 g/mol. Its IUPAC name is N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
PubChem CID137414296
Molecular FormulaC31H53NS
Molecular Weight471.84 g/mol
Exact Mass471.39
IUPAC NameN-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2CC=C(CCC)C=C12
InChIInChI=1S/C31H53NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-27(3)30-26-33-31-23-22-28(21-5-2)25-29(30)31/h22,25-26,31-32H,3-21,23-24H2,1-2H3
InChIKeyKDDSWIQTPIENLB-UHFFFAOYSA-N
XLogP10.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The IUPAC name of N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine (CID 137414296) is N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The canonical SMILES for N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2CC=C(CCC)C=C12.
What is the InChIKey of N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The InChIKey is KDDSWIQTPIENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-27(3)30-26-33-31-23-22-28(21-5-2)25-29(30)31/h22,25-26,31-32H,3-21,23-24H2,1-2H3.
What are the key properties of N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine has a molecular weight of 471.84 g/mol, XLogP of 10.41, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine is sourced from PubChem (CID 137414296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).