(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine

C20H39NS — CID 146589469

IUPAC(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine
SMILESC=C(CC/C(=C\CC)NCCCCCC)SCCCCCC
InChIInChI=1S/C20H39NS/c1-5-8-10-12-17-21-20(14-7-3)16-15-19(4)22-18-13-11-9-6-2/h14,21H,4-13,15-18H2,1-3H3/b20-14+
InChIKeyMWHOGMUDBIJOBJ-XSFVSMFZSA-N
MW325.61 g/mol
LogP7.06
Rot. Bonds16

About (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine

(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine (PubChem CID 146589469) has the molecular formula C20H39NS and a molecular weight of 325.61 g/mol. Its IUPAC name is (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine.

Molecular Properties

Compound Name(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine
PubChem CID146589469
Molecular FormulaC20H39NS
Molecular Weight325.61 g/mol
Exact Mass325.28
IUPAC Name(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine
SMILESC=C(CC/C(=C\CC)NCCCCCC)SCCCCCC
InChIInChI=1S/C20H39NS/c1-5-8-10-12-17-21-20(14-7-3)16-15-19(4)22-18-13-11-9-6-2/h14,21H,4-13,15-18H2,1-3H3/b20-14+
InChIKeyMWHOGMUDBIJOBJ-XSFVSMFZSA-N
XLogP7.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-hex-3-en-3-yloctadec-9-en-1-amine
CID 173278912
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
N-methylnonadec-3-en-4-amine
CID 174311135
N-hexyloct-1-en-2-amine
CID 169110016
pentyl N-pentylcarbamodithioate;zinc
CID 175108822
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine?
The IUPAC name of (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine (CID 146589469) is (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine.
What is the SMILES notation for (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine?
The canonical SMILES for (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine is C=C(CC/C(=C\CC)NCCCCCC)SCCCCCC.
What is the InChIKey of (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine?
The InChIKey is MWHOGMUDBIJOBJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C20H39NS/c1-5-8-10-12-17-21-20(14-7-3)16-15-19(4)22-18-13-11-9-6-2/h14,21H,4-13,15-18H2,1-3H3/b20-14+.
What are the key properties of (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine?
(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine has a molecular weight of 325.61 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine is sourced from PubChem (CID 146589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).