2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium

About 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium

2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium (PubChem CID 118383992) has the molecular formula C36H44ClN2+ and a molecular weight of 540.22 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium.

Molecular Properties

Compound Name	2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium
PubChem CID	118383992
Molecular Formula	C36H44ClN2+
Molecular Weight	540.22 g/mol
Exact Mass	539.32
IUPAC Name	2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium
SMILES	CCCC(C=C1Nc2ccccc2C1(C)C)=C1CCCC(C=CC2=[N+](CCC)c3ccccc3C2(C)C)=C1Cl
InChI	InChI=1S/C36H43ClN2/c1-7-14-26(24-32-35(3,4)28-17-9-11-19-30(28)38-32)27-16-13-15-25(34(27)37)21-22-33-36(5,6)29-18-10-12-20-31(29)39(33)23-8-2/h9-12,17-22,24H,7-8,13-16,23H2,1-6H3/p+1
InChIKey	MJDZSZUBOUNCMA-UHFFFAOYSA-O
XLogP	10.09
TPSA	15.04 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.22
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium?

The IUPAC name of 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium (CID 118383992) is 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium.

What is the SMILES notation for 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium?

The canonical SMILES for 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium is CCCC(C=C1Nc2ccccc2C1(C)C)=C1CCCC(C=CC2=[N+](CCC)c3ccccc3C2(C)C)=C1Cl.

What is the InChIKey of 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium?

The InChIKey is MJDZSZUBOUNCMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43ClN2/c1-7-14-26(24-32-35(3,4)28-17-9-11-19-30(28)38-32)27-16-13-15-25(34(27)37)21-22-33-36(5,6)29-18-10-12-20-31(29)39(33)23-8-2/h9-12,17-22,24H,7-8,13-16,23H2,1-6H3/p+1.

What are the key properties of 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium?

2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium has a molecular weight of 540.22 g/mol, XLogP of 10.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium is sourced from PubChem (CID 118383992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).