CID 153376095

C18H27AuN4O5P+ — CID 153376095

IUPAC—
SMILESCC[PH+](CC)CC.O=C(N[C@@H](C(=O)O)c1ccc(O)cc1)OCc1[c-]nn[nH]1.[Au+]
InChIInChI=1S/C12H11N4O5.C6H15P.Au/c17-9-3-1-7(2-4-9)10(11(18)19)14-12(20)21-6-8-5-13-16-15-8;1-4-7(5-2)6-3;/h1-4,10,17H,6H2,(H,14,20)(H,18,19)(H,13,15,16);4-6H2,1-3H3;/q-1;;+1/p+1/t10-;;/m1../s1
InChIKeyRQSSDUICWXAZBZ-YQFADDPSSA-O
MW607.38 g/mol
LogP2.62
Rot. Bonds8

About CID 153376095

CID 153376095 (PubChem CID 153376095) has the molecular formula C18H27AuN4O5P+ and a molecular weight of 607.38 g/mol.

Molecular Properties

Compound NameCID 153376095
PubChem CID153376095
Molecular FormulaC18H27AuN4O5P+
Molecular Weight607.38 g/mol
Exact Mass607.14
IUPAC Name—
SMILESCC[PH+](CC)CC.O=C(N[C@@H](C(=O)O)c1ccc(O)cc1)OCc1[c-]nn[nH]1.[Au+]
InChIInChI=1S/C12H11N4O5.C6H15P.Au/c17-9-3-1-7(2-4-9)10(11(18)19)14-12(20)21-6-8-5-13-16-15-8;1-4-7(5-2)6-3;/h1-4,10,17H,6H2,(H,14,20)(H,18,19)(H,13,15,16);4-6H2,1-3H3;/q-1;;+1/p+1/t10-;;/m1../s1
InChIKeyRQSSDUICWXAZBZ-YQFADDPSSA-O
XLogP2.62
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.38
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153376095?
The IUPAC name of CID 153376095 (CID 153376095) is not available.
What is the SMILES notation for CID 153376095?
The canonical SMILES for CID 153376095 is CC[PH+](CC)CC.O=C(N[C@@H](C(=O)O)c1ccc(O)cc1)OCc1[c-]nn[nH]1.[Au+].
What is the InChIKey of CID 153376095?
The InChIKey is RQSSDUICWXAZBZ-YQFADDPSSA-O. The full InChI is InChI=1S/C12H11N4O5.C6H15P.Au/c17-9-3-1-7(2-4-9)10(11(18)19)14-12(20)21-6-8-5-13-16-15-8;1-4-7(5-2)6-3;/h1-4,10,17H,6H2,(H,14,20)(H,18,19)(H,13,15,16);4-6H2,1-3H3;/q-1;;+1/p+1/t10-;;/m1../s1.
What are the key properties of CID 153376095?
CID 153376095 has a molecular weight of 607.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153376095 is sourced from PubChem (CID 153376095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).