5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine

C28H43NS — CID 138498294

IUPAC5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine
SMILESC/C=C(C)/C=C\C=C(\C=C/NC1SC(C(CC)CCC)C=C1C)C/C=C\C=C/CC
InChIInChI=1S/C28H43NS/c1-7-11-12-13-14-18-25(19-15-17-23(5)9-3)20-21-29-28-24(6)22-27(30-28)26(10-4)16-8-2/h9,11-15,17,19-22,26-29H,7-8,10,16,18H2,1-6H3/b12-11-,14-13-,17-15-,21-20-,23-9+,25-19+
InChIKeyXZVHWJSJNNITTQ-CIMAIUSXSA-N
MW425.73 g/mol
LogP8.67
Rot. Bonds13

About 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine

5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine (PubChem CID 138498294) has the molecular formula C28H43NS and a molecular weight of 425.73 g/mol. Its IUPAC name is 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine.

Molecular Properties

Compound Name5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine
PubChem CID138498294
Molecular FormulaC28H43NS
Molecular Weight425.73 g/mol
Exact Mass425.31
IUPAC Name5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine
SMILESC/C=C(C)/C=C\C=C(\C=C/NC1SC(C(CC)CCC)C=C1C)C/C=C\C=C/CC
InChIInChI=1S/C28H43NS/c1-7-11-12-13-14-18-25(19-15-17-23(5)9-3)20-21-29-28-24(6)22-27(30-28)26(10-4)16-8-2/h9,11-15,17,19-22,26-29H,7-8,10,16,18H2,1-6H3/b12-11-,14-13-,17-15-,21-20-,23-9+,25-19+
InChIKeyXZVHWJSJNNITTQ-CIMAIUSXSA-N
XLogP8.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine?
The IUPAC name of 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine (CID 138498294) is 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine.
What is the SMILES notation for 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine?
The canonical SMILES for 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine is C/C=C(C)/C=C\C=C(\C=C/NC1SC(C(CC)CCC)C=C1C)C/C=C\C=C/CC.
What is the InChIKey of 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine?
The InChIKey is XZVHWJSJNNITTQ-CIMAIUSXSA-N. The full InChI is InChI=1S/C28H43NS/c1-7-11-12-13-14-18-25(19-15-17-23(5)9-3)20-21-29-28-24(6)22-27(30-28)26(10-4)16-8-2/h9,11-15,17,19-22,26-29H,7-8,10,16,18H2,1-6H3/b12-11-,14-13-,17-15-,21-20-,23-9+,25-19+.
What are the key properties of 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine?
5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine has a molecular weight of 425.73 g/mol, XLogP of 8.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine is sourced from PubChem (CID 138498294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).