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

C38H41N2S+ — CID 53427789

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
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H41N2S/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/q+1
InChIKeyFWCJTOOQIVQKBD-UHFFFAOYSA-N
MW557.83 g/mol
LogP9.72
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

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 (PubChem CID 53427789) has the molecular formula C38H41N2S+ and a molecular weight of 557.83 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.

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
PubChem CID53427789
Molecular FormulaC38H41N2S+
Molecular Weight557.83 g/mol
Exact Mass557.30
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
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H41N2S/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/q+1
InChIKeyFWCJTOOQIVQKBD-UHFFFAOYSA-N
XLogP9.72
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.83
LogP ≤ 59.72
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?
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 (CID 53427789) 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.
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?
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 is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.
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?
The InChIKey is FWCJTOOQIVQKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N2S/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/q+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?
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 has a molecular weight of 557.83 g/mol, XLogP of 9.72, 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 is sourced from PubChem (CID 53427789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).