2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid

C41H57N6O18S4+ — CID 123286868

About 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid

2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid (PubChem CID 123286868) has the molecular formula C41H57N6O18S4+ and a molecular weight of 1050.20 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
• PubChem CID: 123286868
• Molecular Formula: C41H57N6O18S4+
• Molecular Weight: 1050.20 g/mol
• Exact Mass: 1049.26
• IUPAC Name: 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
• SMILES: CC(CC=C1N(CCCS(=O)(=O)O)c2cccc(C(=O)O)c2C1(C)C)C1=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCC(=O)NCCS(=O)(=O)O)cc(C(=O)NCC(=O)NCCS(=O)(=O)O)c2C1(C)C
• InChI: InChI=1S/C41H56N6O18S4/c1-25(11-12-31-40(2,3)34-27(39(52)53)9-6-10-29(34)46(31)15-7-17-66(54,55)56)36-41(4,5)35-28(38(51)45-24-33(49)43-14-20-69(63,64)65)21-26(22-30(35)47(36)16-8-18-67(57,58)59)37(50)44-23-32(48)42-13-19-68(60,61)62/h6,9-10,12,21-22,25H,7-8,11,13-20,23-24H2,1-5H3,(H8-,42,43,44,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: TZKKUNRZNZMTIN-UHFFFAOYSA-O
• XLogP: 0.49
• TPSA: 377.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.20
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid?

The IUPAC name of 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid (CID 123286868) is 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid?

The canonical SMILES for 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid is CC(CC=C1N(CCCS(=O)(=O)O)c2cccc(C(=O)O)c2C1(C)C)C1=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCC(=O)NCCS(=O)(=O)O)cc(C(=O)NCC(=O)NCCS(=O)(=O)O)c2C1(C)C.

What is the InChIKey of 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid?

The InChIKey is TZKKUNRZNZMTIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H56N6O18S4/c1-25(11-12-31-40(2,3)34-27(39(52)53)9-6-10-29(34)46(31)15-7-17-66(54,55)56)36-41(4,5)35-28(38(51)45-24-33(49)43-14-20-69(63,64)65)21-26(22-30(35)47(36)16-8-18-67(57,58)59)37(50)44-23-32(48)42-13-19-68(60,61)62/h6,9-10,12,21-22,25H,7-8,11,13-20,23-24H2,1-5H3,(H8-,42,43,44,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid?

2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid has a molecular weight of 1050.20 g/mol, XLogP of 0.49, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 123286868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).