pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate

C49H59N3Na5O17S5+ — CID 149070732

About pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate

pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 149070732) has the molecular formula C49H59N3Na5O17S5+ and a molecular weight of 1237.30 g/mol. Its IUPAC name is pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 149070732
• Molecular Formula: C49H59N3Na5O17S5+
• Molecular Weight: 1237.30 g/mol
• Exact Mass: 1236.19
• IUPAC Name: pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• SMILES: CCCCN1C(=CC=C2CC(C(=O)O)CC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)=C2C)C(C)(C)c2cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C49H63N3O17S5.5Na/c1-7-8-22-51-41-16-14-36(50(20-9-24-70(55,56)57)21-10-25-71(58,59)60)29-40(41)48(3,4)44(51)18-12-33-27-35(47(53)54)28-34(32(33)2)13-19-45-49(5,6)46-39-30-37(73(64,65)66)31-43(74(67,68)69)38(39)15-17-42(46)52(45)23-11-26-72(61,62)63;;;;;/h12-19,29-31,35H,7-11,20-28H2,1-6H3,(H5-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);;;;;/q;5*+1/p-4
• InChIKey: QNSXMRTWCAUPHV-UHFFFAOYSA-J
• XLogP: -9.57
• TPSA: 332.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.30
LogP ≤ 5	-9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate (CID 149070732) is pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate is CCCCN1C(=CC=C2CC(C(=O)O)CC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)=C2C)C(C)(C)c2cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is QNSXMRTWCAUPHV-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H63N3O17S5.5Na/c1-7-8-22-51-41-16-14-36(50(20-9-24-70(55,56)57)21-10-25-71(58,59)60)29-40(41)48(3,4)44(51)18-12-33-27-35(47(53)54)28-34(32(33)2)13-19-45-49(5,6)46-39-30-37(73(64,65)66)31-43(74(67,68)69)38(39)15-17-42(46)52(45)23-11-26-72(61,62)63;;;;;/h12-19,29-31,35H,7-11,20-28H2,1-6H3,(H5-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);;;;;/q;5*+1/p-4.

What are the key properties of pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1237.30 g/mol, XLogP of -9.57, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[2-[3-[2-[5-[bis(3-sulfonatopropyl)amino]-1-butyl-3,3-dimethylindol-2-ylidene]ethylidene]-5-carboxy-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 149070732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).