[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate

C31H29ClN4O7S2 — CID 58984209

IUPAC[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C31H29ClN4O7S2/c1-2-34-27-19-25(32)24(20-33)18-26(27)36(21-45(40,41)42)30(34)11-8-12-31-35(15-6-7-16-44(37,38)39)28-17-23(13-14-29(28)43-31)22-9-4-3-5-10-22/h3-5,8-14,17-19H,2,6-7,15-16,21H2,1H3,(H-,37,38,39,40,41,42)
InChIKeyUKNKYUHBHWNSLM-UHFFFAOYSA-N
MW669.18 g/mol
LogP5.28
Rot. Bonds11

About [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate

[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate (PubChem CID 58984209) has the molecular formula C31H29ClN4O7S2 and a molecular weight of 669.18 g/mol. Its IUPAC name is [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate.

Molecular Properties

Compound Name[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
PubChem CID58984209
Molecular FormulaC31H29ClN4O7S2
Molecular Weight669.18 g/mol
Exact Mass668.12
IUPAC Name[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C31H29ClN4O7S2/c1-2-34-27-19-25(32)24(20-33)18-26(27)36(21-45(40,41)42)30(34)11-8-12-31-35(15-6-7-16-44(37,38)39)28-17-23(13-14-29(28)43-31)22-9-4-3-5-10-22/h3-5,8-14,17-19H,2,6-7,15-16,21H2,1H3,(H-,37,38,39,40,41,42)
InChIKeyUKNKYUHBHWNSLM-UHFFFAOYSA-N
XLogP5.28
TPSA158.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The IUPAC name of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate (CID 58984209) is [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate.
What is the SMILES notation for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The canonical SMILES for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate is CCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21.
What is the InChIKey of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The InChIKey is UKNKYUHBHWNSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O7S2/c1-2-34-27-19-25(32)24(20-33)18-26(27)36(21-45(40,41)42)30(34)11-8-12-31-35(15-6-7-16-44(37,38)39)28-17-23(13-14-29(28)43-31)22-9-4-3-5-10-22/h3-5,8-14,17-19H,2,6-7,15-16,21H2,1H3,(H-,37,38,39,40,41,42).
What are the key properties of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate has a molecular weight of 669.18 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate is sourced from PubChem (CID 58984209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).