4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine

C19H39NS — CID 123309984

IUPAC4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
SMILESC=CC(CCCC(C)C(CCC)SC)CC(CC)CNC
InChIInChI=1S/C19H39NS/c1-7-11-19(21-6)16(4)12-10-13-17(8-2)14-18(9-3)15-20-5/h8,16-20H,2,7,9-15H2,1,3-6H3
InChIKeyJFWHWDIKDKNPDV-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.76
Rot. Bonds14

About 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine

4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine (PubChem CID 123309984) has the molecular formula C19H39NS and a molecular weight of 313.60 g/mol. Its IUPAC name is 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine.

Molecular Properties

Compound Name4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
PubChem CID123309984
Molecular FormulaC19H39NS
Molecular Weight313.60 g/mol
Exact Mass313.28
IUPAC Name4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
SMILESC=CC(CCCC(C)C(CCC)SC)CC(CC)CNC
InChIInChI=1S/C19H39NS/c1-7-11-19(21-6)16(4)12-10-13-17(8-2)14-18(9-3)15-20-5/h8,16-20H,2,7,9-15H2,1,3-6H3
InChIKeyJFWHWDIKDKNPDV-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91454293
2-(2-decyl-3H-thiophen-2-yl)ethanamine
CID 122657118
N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-lambda4-sulfanylidene]methyl]nonan-1-amine
CID 123679987
3-Ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
CID 130242953
N,4-dimethyl-7-[(1-methylcyclopropyl)methyl]-9-methylsulfanylnon-1-en-5-amine
CID 130414520
3-(cyclohexylmethyl)-N-(2-methyl-3-methylsulfanylpropyl)pent-1-en-2-amine
CID 137466893
4-Methyl-1-(methylamino)hex-5-ene-1-thiol;nonane
CID 144201236
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
(Z)-N'-ethenyl-6-methylsulfanyl-3-prop-2-enyloct-1-ene-1,8-diamine
CID 154930359
N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine
CID 155002156
(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine
CID 155022367
(Z,6R)-N-(2,5-dimethylhex-5-enyl)-8-methylsulfanyl-6-propyldec-8-en-2-amine
CID 163457946

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine?
The IUPAC name of 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine (CID 123309984) is 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine.
What is the SMILES notation for 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine?
The canonical SMILES for 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine is C=CC(CCCC(C)C(CCC)SC)CC(CC)CNC.
What is the InChIKey of 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine?
The InChIKey is JFWHWDIKDKNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NS/c1-7-11-19(21-6)16(4)12-10-13-17(8-2)14-18(9-3)15-20-5/h8,16-20H,2,7,9-15H2,1,3-6H3.
What are the key properties of 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine?
4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine has a molecular weight of 313.60 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine is sourced from PubChem (CID 123309984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).