CID 91593162

C29H19N2O7S- — CID 91593162

IUPAC—
SMILES[CH2-]c1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C)C4=O)ccc1-c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C29H19N2O7S/c1-14-4-6-18(23(12-14)39(36,37)38)17-7-5-16(13-15(17)2)31-28(34)21-10-8-19-24-20(27(33)30(3)26(19)32)9-11-22(25(21)24)29(31)35/h4-13H,2H2,1,3H3,(H,36,37,38)/q-1
InChIKeyHBNLGJCEVIIIAP-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.27
Rot. Bonds3

About CID 91593162

CID 91593162 (PubChem CID 91593162) has the molecular formula C29H19N2O7S- and a molecular weight of 539.55 g/mol.

Molecular Properties

Compound NameCID 91593162
PubChem CID91593162
Molecular FormulaC29H19N2O7S-
Molecular Weight539.55 g/mol
Exact Mass539.09
IUPAC Name—
SMILES[CH2-]c1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C)C4=O)ccc1-c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C29H19N2O7S/c1-14-4-6-18(23(12-14)39(36,37)38)17-7-5-16(13-15(17)2)31-28(34)21-10-8-19-24-20(27(33)30(3)26(19)32)9-11-22(25(21)24)29(31)35/h4-13H,2H2,1,3H3,(H,36,37,38)/q-1
InChIKeyHBNLGJCEVIIIAP-UHFFFAOYSA-N
XLogP4.27
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91593162?
The IUPAC name of CID 91593162 (CID 91593162) is not available.
What is the SMILES notation for CID 91593162?
The canonical SMILES for CID 91593162 is [CH2-]c1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C)C4=O)ccc1-c1ccc(C)cc1S(=O)(=O)O.
What is the InChIKey of CID 91593162?
The InChIKey is HBNLGJCEVIIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N2O7S/c1-14-4-6-18(23(12-14)39(36,37)38)17-7-5-16(13-15(17)2)31-28(34)21-10-8-19-24-20(27(33)30(3)26(19)32)9-11-22(25(21)24)29(31)35/h4-13H,2H2,1,3H3,(H,36,37,38)/q-1.
What are the key properties of CID 91593162?
CID 91593162 has a molecular weight of 539.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91593162 is sourced from PubChem (CID 91593162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).