3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid

C45H65N6O10S2+ — CID 147114095

About 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid

3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid (PubChem CID 147114095) has the molecular formula C45H65N6O10S2+ and a molecular weight of 914.18 g/mol. Its IUPAC name is 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
• PubChem CID: 147114095
• Molecular Formula: C45H65N6O10S2+
• Molecular Weight: 914.18 g/mol
• Exact Mass: 913.42
• IUPAC Name: 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
• SMILES: CCCNC(=O)c1cc(C(=O)NCCC)c2c(c1)N(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3cc(C(=O)NCCC)cc(C(=O)NCCC)c3C1(C)C)C2(C)C
• InChI: InChI=1S/C45H64N6O10S2/c1-9-18-46-40(52)30-26-32(42(54)48-20-11-3)38-34(28-30)50(22-14-24-62(56,57)58)36(44(38,5)6)16-13-17-37-45(7,8)39-33(43(55)49-21-12-4)27-31(41(53)47-19-10-2)29-35(39)51(37)23-15-25-63(59,60)61/h13,16-17,26-29H,9-12,14-15,18-25H2,1-8H3,(H5-,46,47,48,49,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: AYPAULKRVOXHOM-UHFFFAOYSA-O
• XLogP: 5.42
• TPSA: 231.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.18
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid (CID 147114095) is 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid is CCCNC(=O)c1cc(C(=O)NCCC)c2c(c1)N(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3cc(C(=O)NCCC)cc(C(=O)NCCC)c3C1(C)C)C2(C)C.

What is the InChIKey of 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid?

The InChIKey is AYPAULKRVOXHOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H64N6O10S2/c1-9-18-46-40(52)30-26-32(42(54)48-20-11-3)38-34(28-30)50(22-14-24-62(56,57)58)36(44(38,5)6)16-13-17-37-45(7,8)39-33(43(55)49-21-12-4)27-31(41(53)47-19-10-2)29-35(39)51(37)23-15-25-63(59,60)61/h13,16-17,26-29H,9-12,14-15,18-25H2,1-8H3,(H5-,46,47,48,49,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid?

3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid has a molecular weight of 914.18 g/mol, XLogP of 5.42, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 147114095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).