(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine

C22H39NS — CID 155419111

IUPAC(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine
SMILESCCCCNC(/C=C(\C)C1=CCC(C)(C(C)CCCC)S1)=C(C)C
InChIInChI=1S/C22H39NS/c1-8-10-12-19(6)22(7)14-13-21(24-22)18(5)16-20(17(3)4)23-15-11-9-2/h13,16,19,23H,8-12,14-15H2,1-7H3/b18-16+
InChIKeyAEJBWPKHASAQST-FBMGVBCBSA-N
MW349.63 g/mol
LogP7.22
Rot. Bonds10

About (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine

(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine (PubChem CID 155419111) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine
PubChem CID155419111
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine
SMILESCCCCNC(/C=C(\C)C1=CCC(C)(C(C)CCCC)S1)=C(C)C
InChIInChI=1S/C22H39NS/c1-8-10-12-19(6)22(7)14-13-21(24-22)18(5)16-20(17(3)4)23-15-11-9-2/h13,16,19,23H,8-12,14-15H2,1-7H3/b18-16+
InChIKeyAEJBWPKHASAQST-FBMGVBCBSA-N
XLogP7.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine?
The IUPAC name of (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine (CID 155419111) is (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine.
What is the SMILES notation for (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine?
The canonical SMILES for (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine is CCCCNC(/C=C(\C)C1=CCC(C)(C(C)CCCC)S1)=C(C)C.
What is the InChIKey of (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine?
The InChIKey is AEJBWPKHASAQST-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H39NS/c1-8-10-12-19(6)22(7)14-13-21(24-22)18(5)16-20(17(3)4)23-15-11-9-2/h13,16,19,23H,8-12,14-15H2,1-7H3/b18-16+.
What are the key properties of (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine?
(4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine has a molecular weight of 349.63 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-butyl-5-(2-hexan-2-yl-2-methyl-3H-thiophen-5-yl)-2-methylhexa-2,4-dien-3-amine is sourced from PubChem (CID 155419111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).