(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H39Cl4N4O7+ — CID 129191258

IUPAC(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CCCO[C@@H]2OC(C(=O)O)[C@@H](O)C(O)[C@@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C33H38Cl4N4O7/c1-4-11-40-24-16-20(36)21(37)17-25(24)41(12-8-13-47-33-30(44)28(42)29(43)31(48-33)32(45)46)27(40)10-7-9-26-38(5-2)22-14-18(34)19(35)15-23(22)39(26)6-3/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3/p+1/t28?,29-,30-,31?,33+/m0/s1
InChIKeyZFXXYRYEGCUIHC-WHCSCVKWSA-O
MW745.51 g/mol
LogP5.47
Rot. Bonds12

About (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 129191258) has the molecular formula C33H39Cl4N4O7+ and a molecular weight of 745.51 g/mol. Its IUPAC name is (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID129191258
Molecular FormulaC33H39Cl4N4O7+
Molecular Weight745.51 g/mol
Exact Mass743.16
IUPAC Name(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CCCO[C@@H]2OC(C(=O)O)[C@@H](O)C(O)[C@@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C33H38Cl4N4O7/c1-4-11-40-24-16-20(36)21(37)17-25(24)41(12-8-13-47-33-30(44)28(42)29(43)31(48-33)32(45)46)27(40)10-7-9-26-38(5-2)22-14-18(34)19(35)15-23(22)39(26)6-3/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3/p+1/t28?,29-,30-,31?,33+/m0/s1
InChIKeyZFXXYRYEGCUIHC-WHCSCVKWSA-O
XLogP5.47
TPSA131.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.51
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 129191258) is (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CCCO[C@@H]2OC(C(=O)O)[C@@H](O)C(O)[C@@H]2O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZFXXYRYEGCUIHC-WHCSCVKWSA-O. The full InChI is InChI=1S/C33H38Cl4N4O7/c1-4-11-40-24-16-20(36)21(37)17-25(24)41(12-8-13-47-33-30(44)28(42)29(43)31(48-33)32(45)46)27(40)10-7-9-26-38(5-2)22-14-18(34)19(35)15-23(22)39(26)6-3/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3/p+1/t28?,29-,30-,31?,33+/m0/s1.
What are the key properties of (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 745.51 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 129191258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).