dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride

C41H51Cl5Li2N4O14 — CID 161376285

IUPACdilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride
SMILESCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CCCO[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)c2cc(Cl)c(Cl)cc21.CCO[C@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)C1O.[Cl-].[Li+].[Li+]
InChIInChI=1S/C33H38Cl4N4O7.C8H14O7.ClH.2Li/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;1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13;;;/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3;3-6,8-11H,2H2,1H3,(H,12,13);1H;;/q;;;2*+1/p-2/t28-,29+,30?,31?,33-;3-,4+,5?,6?,8-;;;/m10.../s1
InChIKeyYEAPWBHJYUNJLE-BSYRVSQLSA-L
MW1015.02 g/mol
LogP-8.27
Rot. Bonds15

About dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride

dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride (PubChem CID 161376285) has the molecular formula C41H51Cl5Li2N4O14 and a molecular weight of 1015.02 g/mol. Its IUPAC name is dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride.

Molecular Properties

Compound Namedilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride
PubChem CID161376285
Molecular FormulaC41H51Cl5Li2N4O14
Molecular Weight1015.02 g/mol
Exact Mass1012.22
IUPAC Namedilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride
SMILESCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CCCO[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)c2cc(Cl)c(Cl)cc21.CCO[C@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)C1O.[Cl-].[Li+].[Li+]
InChIInChI=1S/C33H38Cl4N4O7.C8H14O7.ClH.2Li/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;1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13;;;/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3;3-6,8-11H,2H2,1H3,(H,12,13);1H;;/q;;;2*+1/p-2/t28-,29+,30?,31?,33-;3-,4+,5?,6?,8-;;;/m10.../s1
InChIKeyYEAPWBHJYUNJLE-BSYRVSQLSA-L
XLogP-8.27
TPSA253.85 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.02
LogP ≤ 5-8.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

Analyze dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride?
The IUPAC name of dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride (CID 161376285) is dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride.
What is the SMILES notation for dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride?
The canonical SMILES for dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride 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@@H](O)C2O)c2cc(Cl)c(Cl)cc21.CCO[C@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)C1O.[Cl-].[Li+].[Li+].
What is the InChIKey of dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride?
The InChIKey is YEAPWBHJYUNJLE-BSYRVSQLSA-L. The full InChI is InChI=1S/C33H38Cl4N4O7.C8H14O7.ClH.2Li/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;1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13;;;/h7,9-10,14-17,28-31,33,42-44H,4-6,8,11-13H2,1-3H3;3-6,8-11H,2H2,1H3,(H,12,13);1H;;/q;;;2*+1/p-2/t28-,29+,30?,31?,33-;3-,4+,5?,6?,8-;;;/m10.../s1.
What are the key properties of dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride?
dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride has a molecular weight of 1015.02 g/mol, XLogP of -8.27, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(3S,4R,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-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride is sourced from PubChem (CID 161376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).