N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline

C45H46Cl2N3O2+ — CID 59171337

About N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline

N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline (PubChem CID 59171337) has the molecular formula C45H46Cl2N3O2+ and a molecular weight of 731.79 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline.

Molecular Properties

• Compound Name: N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline
• PubChem CID: 59171337
• Molecular Formula: C45H46Cl2N3O2+
• Molecular Weight: 731.79 g/mol
• Exact Mass: 730.30
• IUPAC Name: N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline
• SMILES: COc1ccc(N(C2=C(C=CC3=[N+](C)c4ccc(Cl)cc4C3(C)C)CCC2=CC=C2N(C)c3ccc(Cl)cc3C2(C)C)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H46Cl2N3O2/c1-44(2)37-27-31(46)13-23-39(37)48(5)41(44)25-11-29-9-10-30(12-26-42-45(3,4)38-28-32(47)14-24-40(38)49(42)6)43(29)50(33-15-19-35(51-7)20-16-33)34-17-21-36(52-8)22-18-34/h11-28H,9-10H2,1-8H3/q+1
• InChIKey: FBKNVFMQVCQTMJ-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 27.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.79
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline?

The IUPAC name of N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline (CID 59171337) is N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline.

What is the SMILES notation for N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline?

The canonical SMILES for N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline is COc1ccc(N(C2=C(C=CC3=[N+](C)c4ccc(Cl)cc4C3(C)C)CCC2=CC=C2N(C)c3ccc(Cl)cc3C2(C)C)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline?

The InChIKey is FBKNVFMQVCQTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Cl2N3O2/c1-44(2)37-27-31(46)13-23-39(37)48(5)41(44)25-11-29-9-10-30(12-26-42-45(3,4)38-28-32(47)14-24-40(38)49(42)6)43(29)50(33-15-19-35(51-7)20-16-33)34-17-21-36(52-8)22-18-34/h11-28H,9-10H2,1-8H3/q+1.

What are the key properties of N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline?

N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline has a molecular weight of 731.79 g/mol, XLogP of 11.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline is sourced from PubChem (CID 59171337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).