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

C32H55NS — CID 143884079

IUPACN-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2(C)CC=C(CCC)C=C12
InChIInChI=1S/C32H55NS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)30-27-34-32(4)24-23-29(22-6-2)26-31(30)32/h23,26-27,33H,3,5-22,24-25H2,1-2,4H3
InChIKeyVBZOQWLSHVRJLI-UHFFFAOYSA-N
MW485.87 g/mol
LogP10.80
Rot. Bonds21

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

N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine (PubChem CID 143884079) has the molecular formula C32H55NS and a molecular weight of 485.87 g/mol. Its IUPAC name is N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
PubChem CID143884079
Molecular FormulaC32H55NS
Molecular Weight485.87 g/mol
Exact Mass485.41
IUPAC NameN-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2(C)CC=C(CCC)C=C12
InChIInChI=1S/C32H55NS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)30-27-34-32(4)24-23-29(22-6-2)26-31(30)32/h23,26-27,33H,3,5-22,24-25H2,1-2,4H3
InChIKeyVBZOQWLSHVRJLI-UHFFFAOYSA-N
XLogP10.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116884
N-(cyclohexylmethyl)-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,9,11,13-pentaen-3-amine
CID 87647614
N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 137414296
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-[2-[3-[2-[1-(tert-butylamino)ethenyl]-4-methylcyclohexa-1,3-dien-1-yl]sulfanylpropyl]cyclohex-2-en-1-yl]ethyl]-2-methylpropan-2-amine;3-ethyl-4-methylpent-4-en-1-amine
CID 141813434
1-[2-[3-[2-[1-(Tert-butylamino)ethenyl]-4-methylcyclohexa-1,3-dien-1-yl]sulfanylpropyl]cyclohex-2-en-1-yl]ethylazanium;ethane;3-ethyl-4-methylpent-4-en-1-amine
CID 141813634
(10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine
CID 143021654
(3Z)-3-(1-cyclohexylsulfanylethylidene)-N-ethylhept-1-en-2-amine;methylcyclopentane
CID 143364874
N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
CID 146519572
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
6-(4a,6,7,9b-Tetrahydrodibenzothiophen-4-yl)-2-cyclohexa-2,4-dien-1-yl-3-propan-2-yl-1,2-dihydropyridine
CID 156315959

Frequently Asked Questions

What is the IUPAC name of N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The IUPAC name of N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine (CID 143884079) is N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The canonical SMILES for N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)C1=CSC2(C)CC=C(CCC)C=C12.
What is the InChIKey of N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
The InChIKey is VBZOQWLSHVRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)30-27-34-32(4)24-23-29(22-6-2)26-31(30)32/h23,26-27,33H,3,5-22,24-25H2,1-2,4H3.
What are the key properties of N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine?
N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine has a molecular weight of 485.87 g/mol, XLogP of 10.80, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine is sourced from PubChem (CID 143884079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).