3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C47H71N4O10S2+ — CID 17387000

About 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 17387000) has the molecular formula C47H71N4O10S2+ and a molecular weight of 916.24 g/mol. Its IUPAC name is 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 17387000
• Molecular Formula: C47H71N4O10S2+
• Molecular Weight: 916.24 g/mol
• Exact Mass: 915.46
• IUPAC Name: 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCCCOC(=O)c1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C\C=C\c1n(CCCS(=O)(=O)O)c3cc(C(=O)OCCCCCCCCC)ccc3[n+]1CC)N2CC
• InChI: InChI=1S/C47H70N4O10S2/c1-5-9-11-13-15-17-19-32-60-46(52)38-26-28-40-42(36-38)50(30-22-34-62(54,55)56)44(48(40)7-3)24-21-25-45-49(8-4)41-29-27-39(37-43(41)51(45)31-23-35-63(57,58)59)47(53)61-33-20-18-16-14-12-10-6-2/h21,24-29,36-37H,5-20,22-23,30-35H2,1-4H3,(H-,54,55,56,57,58,59)/p+1
• InChIKey: XDHIYVTVTCJKGN-UHFFFAOYSA-O
• XLogP: 9.52
• TPSA: 176.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.24
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 17387000) is 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is CCCCCCCCCOC(=O)c1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C\C=C\c1n(CCCS(=O)(=O)O)c3cc(C(=O)OCCCCCCCCC)ccc3[n+]1CC)N2CC.

What is the InChIKey of 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is XDHIYVTVTCJKGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H70N4O10S2/c1-5-9-11-13-15-17-19-32-60-46(52)38-26-28-40-42(36-38)50(30-22-34-62(54,55)56)44(48(40)7-3)24-21-25-45-49(8-4)41-29-27-39(37-43(41)51(45)31-23-35-63(57,58)59)47(53)61-33-20-18-16-14-12-10-6-2/h21,24-29,36-37H,5-20,22-23,30-35H2,1-4H3,(H-,54,55,56,57,58,59)/p+1.

What are the key properties of 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 916.24 g/mol, XLogP of 9.52, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 17387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).