(2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C39H41N6S+ — CID 123134819

About (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

(2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 123134819) has the molecular formula C39H41N6S+ and a molecular weight of 625.87 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 123134819
• Molecular Formula: C39H41N6S+
• Molecular Weight: 625.87 g/mol
• Exact Mass: 625.31
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• SMILES: CN1/C(=C/C=C2/CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H41N6S/c1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29/h7-13,17-26H,14-16H2,1-6H3/q+1
• InChIKey: SDALPPAFZXMJKP-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.87
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 123134819) is (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CN1/C(=C/C=C2/CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The InChIKey is SDALPPAFZXMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N6S/c1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29/h7-13,17-26H,14-16H2,1-6H3/q+1.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

(2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 625.87 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 123134819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).