2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid

C42H43N2O2S+ — CID 91869516

About 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid

2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid (PubChem CID 91869516) has the molecular formula C42H43N2O2S+ and a molecular weight of 639.89 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
• PubChem CID: 91869516
• Molecular Formula: C42H43N2O2S+
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.30
• IUPAC Name: 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
• SMILES: CN1/C(=C\C=C2CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2SCC(=O)O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H42N2O2S/c1-41(2)35(43(5)33-22-18-27-12-7-9-16-31(27)38(33)41)24-20-29-14-11-15-30(40(29)47-26-37(45)46)21-25-36-42(3,4)39-32-17-10-8-13-28(32)19-23-34(39)44(36)6/h7-10,12-13,16-25H,11,14-15,26H2,1-6H3/p+1
• InChIKey: MWQCLBJATUKWOE-UHFFFAOYSA-O
• XLogP: 10.05
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The IUPAC name of 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid (CID 91869516) is 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid is CN1/C(=C\C=C2CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2SCC(=O)O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The InChIKey is MWQCLBJATUKWOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H42N2O2S/c1-41(2)35(43(5)33-22-18-27-12-7-9-16-31(27)38(33)41)24-20-29-14-11-15-30(40(29)47-26-37(45)46)21-25-36-42(3,4)39-32-17-10-8-13-28(32)19-23-34(39)44(36)6/h7-10,12-13,16-25H,11,14-15,26H2,1-6H3/p+1.

What are the key properties of 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid has a molecular weight of 639.89 g/mol, XLogP of 10.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid is sourced from PubChem (CID 91869516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).