4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate

C74H84N9O17S3+ — CID 90969550

IUPAC4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCC(=O)O.Cc1n(CCOc2ccccc2)c2cc3c4ccccc4n(C)c3cc2[n+]1CCCS(=O)(=O)[O-].Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C
InChIInChI=1S/C27H35N3O9S2.C26H27N3O4S.C21H21N3O4/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-19-28(13-8-16-34(30,31)32)26-18-24-22(21-11-6-7-12-23(21)27(24)2)17-25(26)29(19)14-15-33-20-9-4-3-5-10-20;1-12(25)22-14-6-7-17-15(9-14)16-10-19-20(11-18(16)23(17)3)28-13(2)24(19)8-4-5-21(26)27/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);3-7,9-12,17-18H,8,13-16H2,1-2H3;6-7,9-11H,4-5,8H2,1-3H3,(H-,22,25,26,27)/p+1
InChIKeyGBTIHPFFQRRSFE-UHFFFAOYSA-O
MW1467.73 g/mol
LogP10.73
Rot. Bonds28

About 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate

4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 90969550) has the molecular formula C74H84N9O17S3+ and a molecular weight of 1467.73 g/mol. Its IUPAC name is 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID90969550
Molecular FormulaC74H84N9O17S3+
Molecular Weight1467.73 g/mol
Exact Mass1466.51
IUPAC Name4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCC(=O)O.Cc1n(CCOc2ccccc2)c2cc3c4ccccc4n(C)c3cc2[n+]1CCCS(=O)(=O)[O-].Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C
InChIInChI=1S/C27H35N3O9S2.C26H27N3O4S.C21H21N3O4/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-19-28(13-8-16-34(30,31)32)26-18-24-22(21-11-6-7-12-23(21)27(24)2)17-25(26)29(19)14-15-33-20-9-4-3-5-10-20;1-12(25)22-14-6-7-17-15(9-14)16-10-19-20(11-18(16)23(17)3)28-13(2)24(19)8-4-5-21(26)27/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);3-7,9-12,17-18H,8,13-16H2,1-2H3;6-7,9-11H,4-5,8H2,1-3H3,(H-,22,25,26,27)/p+1
InChIKeyGBTIHPFFQRRSFE-UHFFFAOYSA-O
XLogP10.73
TPSA342.58 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.73
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate (CID 90969550) is 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate is CC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCC(=O)O.Cc1n(CCOc2ccccc2)c2cc3c4ccccc4n(C)c3cc2[n+]1CCCS(=O)(=O)[O-].Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C.
What is the InChIKey of 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is GBTIHPFFQRRSFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N3O9S2.C26H27N3O4S.C21H21N3O4/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-19-28(13-8-16-34(30,31)32)26-18-24-22(21-11-6-7-12-23(21)27(24)2)17-25(26)29(19)14-15-33-20-9-4-3-5-10-20;1-12(25)22-14-6-7-17-15(9-14)16-10-19-20(11-18(16)23(17)3)28-13(2)24(19)8-4-5-21(26)27/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);3-7,9-12,17-18H,8,13-16H2,1-2H3;6-7,9-11H,4-5,8H2,1-3H3,(H-,22,25,26,27)/p+1.
What are the key properties of 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate?
4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1467.73 g/mol, XLogP of 10.73, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)butanoic acid;3-[[3-(5-carboxypentyl)-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonate;3-[2,9-dimethyl-3-(2-phenoxyethyl)imidazo[4,5-b]carbazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 90969550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).