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

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Launch Full Analysis

Related Compounds

(6Z,8Z,10E)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)-8-[[fluoro(dimethyl)-lambda4-sulfanyl]methyl]-10,11,13-trimethyl-5-methylidenetetradeca-1,6,8,10,12-pentaen-2-amine
CID 166811784
2-(4-Fluorocyclohexa-1,3-dien-1-yl)-4-pentyl-2,3-dihydro-1,3-thiazole
CID 142972441
(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
CID 118401251
N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
CID 137414309
N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
CID 137414311
N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 143884079
4-(2,3,3a,6,7,7a-Hexahydro-1-benzothiophen-2-yl)-3-cyclohexa-1,3-dien-1-yl-6-propan-2-yl-1,2-dihydropyridine
CID 156315952
3-(2,3,4,4a,5a,6,7,9a-Octahydrodibenzothiophen-4-yl)-4-cyclohexa-2,4-dien-1-yl-6-propan-2-yl-1,2-dihydropyridine
CID 156316089
1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine
CID 166689151
(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
CID 174360543
N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
CID 106653176
(3Z)-3-(1-cyclohexylsulfanylethylidene)-N-ethylhept-1-en-2-amine
CID 143364875

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).