(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine

C25H41N2S+ — CID 140623808

IUPAC(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESCC[NH+]1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/p+1/b13-12+,19-18-,21-15-
InChIKeyBRIHPIPAKRUILV-KDSVOXNMSA-O
MW401.68 g/mol
LogP4.97
Rot. Bonds5

About (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine

(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine (PubChem CID 140623808) has the molecular formula C25H41N2S+ and a molecular weight of 401.68 g/mol. Its IUPAC name is (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
PubChem CID140623808
Molecular FormulaC25H41N2S+
Molecular Weight401.68 g/mol
Exact Mass401.30
IUPAC Name(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESCC[NH+]1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/p+1/b13-12+,19-18-,21-15-
InChIKeyBRIHPIPAKRUILV-KDSVOXNMSA-O
XLogP4.97
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623806
(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
CID 140623809
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
CID 140625830
N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623807

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine (CID 140623808) is (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine is CC[NH+]1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21.
What is the InChIKey of (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The InChIKey is BRIHPIPAKRUILV-KDSVOXNMSA-O. The full InChI is InChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/p+1/b13-12+,19-18-,21-15-.
What are the key properties of (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine has a molecular weight of 401.68 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 140623808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).