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

C29H47N2S+ — CID 140623806

IUPACN-[(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
SMILESCC[NH+]1C(/C=C/C=C2/C=C(/C=C/N(C)C3CCCCC3)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C29H46N2S/c1-5-31-26-15-9-10-16-27(26)32-28(31)17-11-12-23-20-24(22-29(2,3)21-23)18-19-30(4)25-13-7-6-8-14-25/h11-12,17-20,25-28H,5-10,13-16,21-22H2,1-4H3/p+1/b17-11+,19-18+,23-12-
InChIKeySNOWAGRTRFGEIX-MBIAVYIVSA-O
MW455.78 g/mol
LogP6.28
Rot. Bonds6

About 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

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 (PubChem CID 140623806) has the molecular formula C29H47N2S+ and a molecular weight of 455.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID140623806
Molecular FormulaC29H47N2S+
Molecular Weight455.78 g/mol
Exact Mass455.35
IUPAC NameN-[(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
SMILESCC[NH+]1C(/C=C/C=C2/C=C(/C=C/N(C)C3CCCCC3)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C29H46N2S/c1-5-31-26-15-9-10-16-27(26)32-28(31)17-11-12-23-20-24(22-29(2,3)21-23)18-19-30(4)25-13-7-6-8-14-25/h11-12,17-20,25-28H,5-10,13-16,21-22H2,1-4H3/p+1/b17-11+,19-18+,23-12-
InChIKeySNOWAGRTRFGEIX-MBIAVYIVSA-O
XLogP6.28
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[NH+]1C(/C=C/C=C2/C=C(/C=C/N(C)C3CCCCC3)CC(C)(C)C2)SC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is SNOWAGRTRFGEIX-MBIAVYIVSA-O. The full InChI is InChI=1S/C29H46N2S/c1-5-31-26-15-9-10-16-27(26)32-28(31)17-11-12-23-20-24(22-29(2,3)21-23)18-19-30(4)25-13-7-6-8-14-25/h11-12,17-20,25-28H,5-10,13-16,21-22H2,1-4H3/p+1/b17-11+,19-18+,23-12-.
What are the key properties of 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?
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 has a molecular weight of 455.78 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).