[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

C27H28N3O9S2+ — CID 170539860

IUPAC[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESCCN(C)C(=O)c1cc(C(=O)C(C)C)ccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)O)c(N)ccc12
InChIInChI=1S/C27H27N3O9S2/c1-5-30(4)27(32)18-12-14(22(31)13(2)3)6-7-15(18)21-16-8-10-19(28)25(40(33,34)35)23(16)39-24-17(21)9-11-20(29)26(24)41(36,37)38/h6-13,28H,5,29H2,1-4H3,(H,33,34,35)(H,36,37,38)/p+1
InChIKeyGAYSKJKHFLZEMS-UHFFFAOYSA-O
MW602.67 g/mol
LogP1.87
Rot. Bonds7

About [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (PubChem CID 170539860) has the molecular formula C27H28N3O9S2+ and a molecular weight of 602.67 g/mol. Its IUPAC name is [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
PubChem CID170539860
Molecular FormulaC27H28N3O9S2+
Molecular Weight602.67 g/mol
Exact Mass602.13
IUPAC Name[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESCCN(C)C(=O)c1cc(C(=O)C(C)C)ccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)O)c(N)ccc12
InChIInChI=1S/C27H27N3O9S2/c1-5-30(4)27(32)18-12-14(22(31)13(2)3)6-7-15(18)21-16-8-10-19(28)25(40(33,34)35)23(16)39-24-17(21)9-11-20(29)26(24)41(36,37)38/h6-13,28H,5,29H2,1-4H3,(H,33,34,35)(H,36,37,38)/p+1
InChIKeyGAYSKJKHFLZEMS-UHFFFAOYSA-O
XLogP1.87
TPSA210.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539868
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
CID 172936995
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 172937375
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (CID 170539860) is [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is CCN(C)C(=O)c1cc(C(=O)C(C)C)ccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)O)c(N)ccc12.
What is the InChIKey of [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The InChIKey is GAYSKJKHFLZEMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O9S2/c1-5-30(4)27(32)18-12-14(22(31)13(2)3)6-7-15(18)21-16-8-10-19(28)25(40(33,34)35)23(16)39-24-17(21)9-11-20(29)26(24)41(36,37)38/h6-13,28H,5,29H2,1-4H3,(H,33,34,35)(H,36,37,38)/p+1.
What are the key properties of [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium has a molecular weight of 602.67 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is sourced from PubChem (CID 170539860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).