2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine

C30H61NS — CID 163268412

IUPAC2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine
SMILESCC/C=C/CCC(SCCNC)C(CCC)CCC(C(C)CC)C(C)CCC(C)C(C)C
InChIInChI=1S/C30H61NS/c1-10-13-14-15-17-30(32-23-22-31-9)28(16-11-2)20-21-29(25(6)12-3)27(8)19-18-26(7)24(4)5/h13-14,24-31H,10-12,15-23H2,1-9H3/b14-13+
InChIKeyLBQQLXPMDJGRJA-BUHFOSPRSA-N
MW467.89 g/mol
LogP9.62
Rot. Bonds21

About 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine

2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine (PubChem CID 163268412) has the molecular formula C30H61NS and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine
PubChem CID163268412
Molecular FormulaC30H61NS
Molecular Weight467.89 g/mol
Exact Mass467.45
IUPAC Name2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine
SMILESCC/C=C/CCC(SCCNC)C(CCC)CCC(C(C)CC)C(C)CCC(C)C(C)C
InChIInChI=1S/C30H61NS/c1-10-13-14-15-17-30(32-23-22-31-9)28(16-11-2)20-21-29(25(6)12-3)27(8)19-18-26(7)24(4)5/h13-14,24-31H,10-12,15-23H2,1-9H3/b14-13+
InChIKeyLBQQLXPMDJGRJA-BUHFOSPRSA-N
XLogP9.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.89
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
CID 19802885
2-(3,7,11,15-Tetramethyl-2-hexadecaen-1-ylthio)ethylamine
CID 73654277
1-(Cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
CID 122643695
4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
CID 123309984
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
5-(3-Ethyldecyl)-2,3-dihydrothiophen-2-amine
CID 123843003
N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine
CID 123866840
(E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine
CID 126684748
4-methyl-2-[(E)-9-methyl-7-methylidene-5-(2-methylprop-2-enyl)dec-3-enyl]sulfanylpent-1-en-3-amine
CID 132162718
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
CID 155207463
CID 156422232
CID 156422232

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine?
The IUPAC name of 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine (CID 163268412) is 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine.
What is the SMILES notation for 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine?
The canonical SMILES for 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine is CC/C=C/CCC(SCCNC)C(CCC)CCC(C(C)CC)C(C)CCC(C)C(C)C.
What is the InChIKey of 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine?
The InChIKey is LBQQLXPMDJGRJA-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H61NS/c1-10-13-14-15-17-30(32-23-22-31-9)28(16-11-2)20-21-29(25(6)12-3)27(8)19-18-26(7)24(4)5/h13-14,24-31H,10-12,15-23H2,1-9H3/b14-13+.
What are the key properties of 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine?
2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine has a molecular weight of 467.89 g/mol, XLogP of 9.62, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine is sourced from PubChem (CID 163268412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).