6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol

C44H54ClN2O4S+ — CID 74067961

About 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol

6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol (PubChem CID 74067961) has the molecular formula C44H54ClN2O4S+ and a molecular weight of 742.45 g/mol. Its IUPAC name is 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol
• PubChem CID: 74067961
• Molecular Formula: C44H54ClN2O4S+
• Molecular Weight: 742.45 g/mol
• Exact Mass: 741.35
• IUPAC Name: 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCCO)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCSOOO)c2ccccc21
• InChI: InChI=1S/C44H53ClN2O4S/c1-43(2)36-20-9-10-21-37(36)46(29-12-14-31-52-51-50-49)39(43)26-23-33-17-15-18-34(42(33)45)24-27-40-44(3,4)41-35-19-8-7-16-32(35)22-25-38(41)47(40)28-11-5-6-13-30-48/h7-10,16,19-27,48H,5-6,11-15,17-18,28-31H2,1-4H3/p+1
• InChIKey: WHGZOCVNXPEMLD-UHFFFAOYSA-O
• XLogP: 11.46
• TPSA: 65.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.45
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol?

The IUPAC name of 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol (CID 74067961) is 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol.

What is the SMILES notation for 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol?

The canonical SMILES for 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCCO)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCSOOO)c2ccccc21.

What is the InChIKey of 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol?

The InChIKey is WHGZOCVNXPEMLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H53ClN2O4S/c1-43(2)36-20-9-10-21-37(36)46(29-12-14-31-52-51-50-49)39(43)26-23-33-17-15-18-34(42(33)45)24-27-40-44(3,4)41-35-19-8-7-16-32(35)22-25-38(41)47(40)28-11-5-6-13-30-48/h7-10,16,19-27,48H,5-6,11-15,17-18,28-31H2,1-4H3/p+1.

What are the key properties of 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol?

6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol has a molecular weight of 742.45 g/mol, XLogP of 11.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol is sourced from PubChem (CID 74067961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).