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

C38H43ClN2S — CID 158865140

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

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride (PubChem CID 158865140) has the molecular formula C38H43ClN2S and a molecular weight of 595.30 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
• PubChem CID: 158865140
• Molecular Formula: C38H43ClN2S
• Molecular Weight: 595.30 g/mol
• Exact Mass: 594.28
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3[NH+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C38H42N2S.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;/h7-13,17-26,34H,14-16H2,1-6H3;1H/b25-23+,28-24+,35-26+
• InChIKey: UVCYGLGSHVNUDZ-BSKNDZKMSA-N
• XLogP: 5.52
• TPSA: 7.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.30
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride (CID 158865140) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride is CN1/C(=C/C=C2\CCCC(/C=C/C3[NH+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?

The InChIKey is UVCYGLGSHVNUDZ-BSKNDZKMSA-N. The full InChI is InChI=1S/C38H42N2S.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;/h7-13,17-26,34H,14-16H2,1-6H3;1H/b25-23+,28-24+,35-26+;.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride?

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride has a molecular weight of 595.30 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride is sourced from PubChem (CID 158865140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).