disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate

C37H34N2Na2O12S3 — CID 177071058

About disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate

disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 177071058) has the molecular formula C37H34N2Na2O12S3 and a molecular weight of 840.86 g/mol. Its IUPAC name is disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 177071058
• Molecular Formula: C37H34N2Na2O12S3
• Molecular Weight: 840.86 g/mol
• Exact Mass: 840.11
• IUPAC Name: disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• SMILES: COC(=O)c1ccc(CC2(C)C(/C=C/C=C/N(C(C)=O)c3ccccc3)=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c32)cc1.[Na+].[Na+]
• InChI: InChI=1S/C37H36N2O12S3.2Na/c1-25(40)38(28-10-5-4-6-11-28)19-8-7-12-34-37(2,24-26-13-15-27(16-14-26)36(41)51-3)35-31-22-29(53(45,46)47)23-33(54(48,49)50)30(31)17-18-32(35)39(34)20-9-21-52(42,43)44;;/h4-8,10-19,22-23H,9,20-21,24H2,1-3H3,(H2-,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2
• InChIKey: DIQVRBSKLMRNKI-UHFFFAOYSA-L
• XLogP: -1.90
• TPSA: 221.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.86
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate (CID 177071058) is disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate is COC(=O)c1ccc(CC2(C)C(/C=C/C=C/N(C(C)=O)c3ccccc3)=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c32)cc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is DIQVRBSKLMRNKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H36N2O12S3.2Na/c1-25(40)38(28-10-5-4-6-11-28)19-8-7-12-34-37(2,24-26-13-15-27(16-14-26)36(41)51-3)35-31-22-29(53(45,46)47)23-33(54(48,49)50)30(31)17-18-32(35)39(34)20-9-21-52(42,43)44;;/h4-8,10-19,22-23H,9,20-21,24H2,1-3H3,(H2-,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2.

What are the key properties of disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 840.86 g/mol, XLogP of -1.90, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 177071058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).