disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C23H30NNa2O7S2+ — CID 140576373

About disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate

disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 140576373) has the molecular formula C23H30NNa2O7S2+ and a molecular weight of 542.61 g/mol. Its IUPAC name is disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 140576373
• Molecular Formula: C23H30NNa2O7S2+
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.13
• IUPAC Name: disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccc(OCCCCS(=O)(=O)[O-])cc3c2C1(C)C.[Na+].[Na+]
• InChI: InChI=1S/C23H31NO7S2.2Na/c1-17-23(2,3)22-20-16-19(31-13-5-7-15-33(28,29)30)10-8-18(20)9-11-21(22)24(17)12-4-6-14-32(25,26)27;;/h8-11,16H,4-7,12-15H2,1-3H3,(H-,25,26,27,28,29,30);;/q;2*+1/p-1
• InChIKey: VFBLJVDMDBNSCR-UHFFFAOYSA-M
• XLogP: -2.73
• TPSA: 126.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 140576373) is disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccc(OCCCCS(=O)(=O)[O-])cc3c2C1(C)C.[Na+].[Na+].

What is the InChIKey of disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is VFBLJVDMDBNSCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31NO7S2.2Na/c1-17-23(2,3)22-20-16-19(31-13-5-7-15-33(28,29)30)10-8-18(20)9-11-21(22)24(17)12-4-6-14-32(25,26)27;;/h8-11,16H,4-7,12-15H2,1-3H3,(H-,25,26,27,28,29,30);;/q;2*+1/p-1.

What are the key properties of disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 542.61 g/mol, XLogP of -2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 140576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).