2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine

About 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine

2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine (PubChem CID 72523829) has the molecular formula C43H44ClN4+ and a molecular weight of 652.31 g/mol. Its IUPAC name is 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine.

Molecular Properties

Compound Name	2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine
PubChem CID	72523829
Molecular Formula	C43H44ClN4+
Molecular Weight	652.31 g/mol
Exact Mass	651.32
IUPAC Name	2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine
SMILES	CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3ccccc3)ccc21
InChI	InChI=1S/C43H44ClN4/c1-42(2)35-27-33(45-31-13-9-7-10-14-31)21-23-37(35)47(5)39(42)25-19-29-17-18-30(41(29)44)20-26-40-43(3,4)36-28-34(22-24-38(36)48(40)6)46-32-15-11-8-12-16-32/h7-16,19-28,45-46H,17-18H2,1-6H3/q+1
InChIKey	PCIKRRXRAXZOHE-UHFFFAOYSA-N
XLogP	11.26
TPSA	30.31 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.31
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine?

The IUPAC name of 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine (CID 72523829) is 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine.

What is the SMILES notation for 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine?

The canonical SMILES for 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine is CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3ccccc3)ccc21.

What is the InChIKey of 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine?

The InChIKey is PCIKRRXRAXZOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN4/c1-42(2)35-27-33(45-31-13-9-7-10-14-31)21-23-37(35)47(5)39(42)25-19-29-17-18-30(41(29)44)20-26-40-43(3,4)36-28-34(22-24-38(36)48(40)6)46-32-15-11-8-12-16-32/h7-16,19-28,45-46H,17-18H2,1-6H3/q+1.

What are the key properties of 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine?

2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine has a molecular weight of 652.31 g/mol, XLogP of 11.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine is sourced from PubChem (CID 72523829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).