4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

C27H31N2O7S2- — CID 59112593

IUPAC4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
SMILESCc1ccc2c(c1)N(CCCCS(=O)(=O)[O-])/C(=C/c1ccc3cc(C)ccc3[n+]1CCCCS(=O)(=O)[O-])O2
InChIInChI=1S/C27H32N2O7S2/c1-20-7-11-24-22(17-20)9-10-23(28(24)13-3-5-15-37(30,31)32)19-27-29(14-4-6-16-38(33,34)35)25-18-21(2)8-12-26(25)36-27/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,30,31,32,33,34,35)/p-1
InChIKeySDVGICPSWBWNBS-UHFFFAOYSA-M
MW559.69 g/mol
LogP3.59
Rot. Bonds11

About 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate

4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 59112593) has the molecular formula C27H31N2O7S2- and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
PubChem CID59112593
Molecular FormulaC27H31N2O7S2-
Molecular Weight559.69 g/mol
Exact Mass559.16
IUPAC Name4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
SMILESCc1ccc2c(c1)N(CCCCS(=O)(=O)[O-])/C(=C/c1ccc3cc(C)ccc3[n+]1CCCCS(=O)(=O)[O-])O2
InChIInChI=1S/C27H32N2O7S2/c1-20-7-11-24-22(17-20)9-10-23(28(24)13-3-5-15-37(30,31)32)19-27-29(14-4-6-16-38(33,34)35)25-18-21(2)8-12-26(25)36-27/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,30,31,32,33,34,35)/p-1
InChIKeySDVGICPSWBWNBS-UHFFFAOYSA-M
XLogP3.59
TPSA130.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 59112593) is 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is Cc1ccc2c(c1)N(CCCCS(=O)(=O)[O-])/C(=C/c1ccc3cc(C)ccc3[n+]1CCCCS(=O)(=O)[O-])O2.
What is the InChIKey of 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The InChIKey is SDVGICPSWBWNBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N2O7S2/c1-20-7-11-24-22(17-20)9-10-23(28(24)13-3-5-15-37(30,31)32)19-27-29(14-4-6-16-38(33,34)35)25-18-21(2)8-12-26(25)36-27/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,30,31,32,33,34,35)/p-1.
What are the key properties of 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate?
4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 559.69 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59112593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).