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

C34H39N6S+ — CID 123788487

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

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 123788487) has the molecular formula C34H39N6S+ and a molecular weight of 563.80 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 123788487
• Molecular Formula: C34H39N6S+
• Molecular Weight: 563.80 g/mol
• Exact Mass: 563.30
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H39N6S/c1-33(2)25-15-8-10-17-27(25)38(5)29(33)21-19-23-13-12-14-24(31(23)41-32-35-36-37-40(32)7)20-22-30-34(3,4)26-16-9-11-18-28(26)39(30)6/h8-11,15-22H,12-14H2,1-7H3/q+1
• InChIKey: IBYRTHBKBHMVMD-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.80
LogP ≤ 5	7.24
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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 123788487) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[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=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2C)C(C)(C)c2ccccc21.

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

The InChIKey is IBYRTHBKBHMVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N6S/c1-33(2)25-15-8-10-17-27(25)38(5)29(33)21-19-23-13-12-14-24(31(23)41-32-35-36-37-40(32)7)20-22-30-34(3,4)26-16-9-11-18-28(26)39(30)6/h8-11,15-22H,12-14H2,1-7H3/q+1.

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

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 563.80 g/mol, XLogP of 7.24, 5 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-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 123788487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).