(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine

C46H50ClN4O2+ — CID 59124819

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine (PubChem CID 59124819) has the molecular formula C46H50ClN4O2+ and a molecular weight of 726.39 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine
• PubChem CID: 59124819
• Molecular Formula: C46H50ClN4O2+
• Molecular Weight: 726.39 g/mol
• Exact Mass: 725.36
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine
• SMILES: COc1ccc(Nc2ccc3c(c2)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C4\N(C)c5ccc(Nc6ccc(OC)cc6)cc5C4(C)C)CCC2)=[N+]3C)cc1
• InChI: InChI=1S/C46H50ClN4O2/c1-45(2)38-28-34(48-32-14-20-36(52-7)21-15-32)18-24-40(38)50(5)42(45)26-12-30-10-9-11-31(44(30)47)13-27-43-46(3,4)39-29-35(19-25-41(39)51(43)6)49-33-16-22-37(53-8)23-17-33/h12-29,48-49H,9-11H2,1-8H3/q+1
• InChIKey: QWKKRDHXUAJJDI-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 48.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.39
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine (CID 59124819) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine is COc1ccc(Nc2ccc3c(c2)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C4\N(C)c5ccc(Nc6ccc(OC)cc6)cc5C4(C)C)CCC2)=[N+]3C)cc1.

What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine?

The InChIKey is QWKKRDHXUAJJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN4O2/c1-45(2)38-28-34(48-32-14-20-36(52-7)21-15-32)18-24-40(38)50(5)42(45)26-12-30-10-9-11-31(44(30)47)13-27-43-46(3,4)39-29-35(19-25-41(39)51(43)6)49-33-16-22-37(53-8)23-17-33/h12-29,48-49H,9-11H2,1-8H3/q+1.

What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine has a molecular weight of 726.39 g/mol, XLogP of 11.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine is sourced from PubChem (CID 59124819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).