(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol

C33H46N2S — CID 170289944

IUPAC(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol
SMILESC=C(/C=C(S)\C=C/C)C(C)(C)C(/C=C/C=C/C=C1/N(CCCCCC)c2ccccc2C1(C)C)=N\C
InChIInChI=1S/C33H46N2S/c1-9-11-12-18-24-35-29-21-17-16-20-28(29)33(6,7)31(35)23-15-13-14-22-30(34-8)32(4,5)26(3)25-27(36)19-10-2/h10,13-17,19-23,25,36H,3,9,11-12,18,24H2,1-2,4-8H3/b15-13+,19-10-,22-14+,27-25+,31-23+,34-30-
InChIKeyBWHDHMIKCDAIMS-XTKFNTIRSA-N
MW502.81 g/mol
LogP9.40
Rot. Bonds12

About (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol

(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol (PubChem CID 170289944) has the molecular formula C33H46N2S and a molecular weight of 502.81 g/mol. Its IUPAC name is (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol.

Molecular Properties

Compound Name(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol
PubChem CID170289944
Molecular FormulaC33H46N2S
Molecular Weight502.81 g/mol
Exact Mass502.34
IUPAC Name(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol
SMILESC=C(/C=C(S)\C=C/C)C(C)(C)C(/C=C/C=C/C=C1/N(CCCCCC)c2ccccc2C1(C)C)=N\C
InChIInChI=1S/C33H46N2S/c1-9-11-12-18-24-35-29-21-17-16-20-28(29)33(6,7)31(35)23-15-13-14-22-30(34-8)32(4,5)26(3)25-27(36)19-10-2/h10,13-17,19-23,25,36H,3,9,11-12,18,24H2,1-2,4-8H3/b15-13+,19-10-,22-14+,27-25+,31-23+,34-30-
InChIKeyBWHDHMIKCDAIMS-XTKFNTIRSA-N
XLogP9.40
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol with MolForge

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Related Compounds

2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
CID 122536647
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel
CID 178022784
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol?
The IUPAC name of (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol (CID 170289944) is (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol.
What is the SMILES notation for (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol?
The canonical SMILES for (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol is C=C(/C=C(S)\C=C/C)C(C)(C)C(/C=C/C=C/C=C1/N(CCCCCC)c2ccccc2C1(C)C)=N\C.
What is the InChIKey of (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol?
The InChIKey is BWHDHMIKCDAIMS-XTKFNTIRSA-N. The full InChI is InChI=1S/C33H46N2S/c1-9-11-12-18-24-35-29-21-17-16-20-28(29)33(6,7)31(35)23-15-13-14-22-30(34-8)32(4,5)26(3)25-27(36)19-10-2/h10,13-17,19-23,25,36H,3,9,11-12,18,24H2,1-2,4-8H3/b15-13+,19-10-,22-14+,27-25+,31-23+,34-30-.
What are the key properties of (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol?
(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol has a molecular weight of 502.81 g/mol, XLogP of 9.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol is sourced from PubChem (CID 170289944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).