(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'}

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

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Launch Full Analysis

Related Compounds

3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116855
4-(3-Hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
CID 126728000
4-(3-Hexyl-2-methylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
CID 126728022
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
(10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine
CID 143021654
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358934
N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358976
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
(Z)-8-ethyl-3-[(2E,6Z)-4-ethyl-6-[(2E)-3-(4-ethyloctylamino)penta-2,4-dien-2-yl]sulfanyl-3,5-dimethylocta-2,6-dien-2-yl]sulfanyl-5-methylidenedodec-3-en-4-amine
CID 170107335
3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116856

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).