4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine

C18H31NO2S — CID 91061204

IUPAC4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
SMILESC=CC(C=CCN)=CC(=CC)S(=O)(=O)CC(CCC)CCC
InChIInChI=1S/C18H31NO2S/c1-5-10-17(11-6-2)15-22(20,21)18(8-4)14-16(7-3)12-9-13-19/h7-9,12,14,17H,3,5-6,10-11,13,15,19H2,1-2,4H3
InChIKeyMSKSMXHTFCTUDS-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.15
Rot. Bonds11

About 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine

4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine (PubChem CID 91061204) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
PubChem CID91061204
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
SMILESC=CC(C=CCN)=CC(=CC)S(=O)(=O)CC(CCC)CCC
InChIInChI=1S/C18H31NO2S/c1-5-10-17(11-6-2)15-22(20,21)18(8-4)14-16(7-3)12-9-13-19/h7-9,12,14,17H,3,5-6,10-11,13,15,19H2,1-2,4H3
InChIKeyMSKSMXHTFCTUDS-UHFFFAOYSA-N
XLogP4.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine
CID 143335759
3-[6-Methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
CID 90702076
6-Butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
CID 90768156
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
(3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735651
(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735653
(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735693
(2R,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735697
(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine
CID 117265810

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine?
The IUPAC name of 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine (CID 91061204) is 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine.
What is the SMILES notation for 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine?
The canonical SMILES for 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine is C=CC(C=CCN)=CC(=CC)S(=O)(=O)CC(CCC)CCC.
What is the InChIKey of 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine?
The InChIKey is MSKSMXHTFCTUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-5-10-17(11-6-2)15-22(20,21)18(8-4)14-16(7-3)12-9-13-19/h7-9,12,14,17H,3,5-6,10-11,13,15,19H2,1-2,4H3.
What are the key properties of 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine?
4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine has a molecular weight of 325.52 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine is sourced from PubChem (CID 91061204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).