3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

C32H38Cl2N4O7S — CID 4246950

IUPAC3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1cc2c(cc1Cl)N(CC)C(=CC=Cc1n(CC)c3cc(Cl)c(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)[O-])N2CC
InChIInChI=1S/C32H38Cl2N4O7S/c1-6-35-25-17-21(31(39)44-9-4)23(33)19-27(25)36(7-2)29(35)13-11-14-30-37(8-3)28-20-24(34)22(32(40)45-10-5)18-26(28)38(30)15-12-16-46(41,42)43/h11,13-14,17-20H,6-10,12,15-16H2,1-5H3
InChIKeyBTKKNYZHMUGNJU-UHFFFAOYSA-N
MW693.65 g/mol
LogP5.77
Rot. Bonds13

About 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4246950) has the molecular formula C32H38Cl2N4O7S and a molecular weight of 693.65 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID4246950
Molecular FormulaC32H38Cl2N4O7S
Molecular Weight693.65 g/mol
Exact Mass692.18
IUPAC Name3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1cc2c(cc1Cl)N(CC)C(=CC=Cc1n(CC)c3cc(Cl)c(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)[O-])N2CC
InChIInChI=1S/C32H38Cl2N4O7S/c1-6-35-25-17-21(31(39)44-9-4)23(33)19-27(25)36(7-2)29(35)13-11-14-30-37(8-3)28-20-24(34)22(32(40)45-10-5)18-26(28)38(30)15-12-16-46(41,42)43/h11,13-14,17-20H,6-10,12,15-16H2,1-5H3
InChIKeyBTKKNYZHMUGNJU-UHFFFAOYSA-N
XLogP5.77
TPSA125.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (CID 4246950) is 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is CCOC(=O)c1cc2c(cc1Cl)N(CC)C(=CC=Cc1n(CC)c3cc(Cl)c(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)[O-])N2CC.
What is the InChIKey of 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is BTKKNYZHMUGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O7S/c1-6-35-25-17-21(31(39)44-9-4)23(33)19-27(25)36(7-2)29(35)13-11-14-30-37(8-3)28-20-24(34)22(32(40)45-10-5)18-26(28)38(30)15-12-16-46(41,42)43/h11,13-14,17-20H,6-10,12,15-16H2,1-5H3.
What are the key properties of 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?
3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 693.65 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).