1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate

C39H42N2O12S4 — CID 171765012

About 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate

1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate (PubChem CID 171765012) has the molecular formula C39H42N2O12S4 and a molecular weight of 859.03 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate.

Molecular Properties

• Compound Name: 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate
• PubChem CID: 171765012
• Molecular Formula: C39H42N2O12S4
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.16
• IUPAC Name: 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate
• SMILES: CCCC1(C)/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C39H42N2O12S4/c1-6-19-39(4)35(12-9-7-8-11-34-38(2,3)36-29-22-26(55(45,46)47)15-13-25(29)14-17-31(36)40(34)5)41(20-10-21-54(42,43)44)32-18-16-28-30(37(32)39)23-27(56(48,49)50)24-33(28)57(51,52)53/h7-9,11-18,22-24H,6,10,19-21H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53)
• InChIKey: KNUXKWXTIYJGJT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 226.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate?

The IUPAC name of 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate (CID 171765012) is 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate.

What is the SMILES notation for 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate?

The canonical SMILES for 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate is CCCC1(C)/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate?

The InChIKey is KNUXKWXTIYJGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O12S4/c1-6-19-39(4)35(12-9-7-8-11-34-38(2,3)36-29-22-26(55(45,46)47)15-13-25(29)14-17-31(36)40(34)5)41(20-10-21-54(42,43)44)32-18-16-28-30(37(32)39)23-27(56(48,49)50)24-33(28)57(51,52)53/h7-9,11-18,22-24H,6,10,19-21H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53).

What are the key properties of 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate?

1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate has a molecular weight of 859.03 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium-8-sulfonate is sourced from PubChem (CID 171765012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).