1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride

C38H41ClN2S — CID 53427788

IUPAC1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C38H41N2S.ClH/c1-37(2)30-19-10-12-21-32(30)39(5)34(37)25-23-27-15-14-16-28(36(27)41-29-17-8-7-9-18-29)24-26-35-38(3,4)31-20-11-13-22-33(31)40(35)6;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1
InChIKeyOPURAYFFPVTDHH-UHFFFAOYSA-M
MW593.28 g/mol
LogP6.72
Rot. Bonds5

About 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride

1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride (PubChem CID 53427788) has the molecular formula C38H41ClN2S and a molecular weight of 593.28 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
PubChem CID53427788
Molecular FormulaC38H41ClN2S
Molecular Weight593.28 g/mol
Exact Mass592.27
IUPAC Name1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C38H41N2S.ClH/c1-37(2)30-19-10-12-21-32(30)39(5)34(37)25-23-27-15-14-16-28(36(27)41-29-17-8-7-9-18-29)24-26-35-38(3,4)31-20-11-13-22-33(31)40(35)6;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1
InChIKeyOPURAYFFPVTDHH-UHFFFAOYSA-M
XLogP6.72
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.28
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?
The IUPAC name of 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride (CID 53427788) is 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?
The InChIKey is OPURAYFFPVTDHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H41N2S.ClH/c1-37(2)30-19-10-12-21-32(30)39(5)34(37)25-23-27-15-14-16-28(36(27)41-29-17-8-7-9-18-29)24-26-35-38(3,4)31-20-11-13-22-33(31)40(35)6;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?
1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride has a molecular weight of 593.28 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[2-[2-phenylsulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride is sourced from PubChem (CID 53427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).