2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate

C48H56ClN2O3S+ — CID 54030933

About 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate

2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate (PubChem CID 54030933) has the molecular formula C48H56ClN2O3S+ and a molecular weight of 776.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
• PubChem CID: 54030933
• Molecular Formula: C48H56ClN2O3S+
• Molecular Weight: 776.51 g/mol
• Exact Mass: 775.37
• IUPAC Name: 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
• SMILES: CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)OCC(C)(C)C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C48H56ClN2O3S/c1-9-29-50-39-25-21-33-15-10-12-19-37(33)43(39)47(5,6)41(50)27-23-35-17-14-18-36(45(35)49)24-28-42-48(7,8)44-38-20-13-11-16-34(38)22-26-40(44)51(42)30-31-55(52,53)54-32-46(2,3)4/h10-13,15-16,19-28H,9,14,17-18,29-32H2,1-8H3/q+1
• InChIKey: VGVBVEVLZKSNSB-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 49.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.51
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The IUPAC name of 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate (CID 54030933) is 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The canonical SMILES for 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate is CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)OCC(C)(C)C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The InChIKey is VGVBVEVLZKSNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN2O3S/c1-9-29-50-39-25-21-33-15-10-12-19-37(33)43(39)47(5,6)41(50)27-23-35-17-14-18-36(45(35)49)24-28-42-48(7,8)44-38-20-13-11-16-34(38)22-26-40(44)51(42)30-31-55(52,53)54-32-46(2,3)4/h10-13,15-16,19-28H,9,14,17-18,29-32H2,1-8H3/q+1.

What are the key properties of 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate has a molecular weight of 776.51 g/mol, XLogP of 12.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate is sourced from PubChem (CID 54030933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).