CID 135484142

C35H32N6NaO4 — CID 135484142

IUPAC—
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.[Na]
InChIInChI=1S/C35H32N6O4.Na/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45;/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45);/b29-20-,39-38+;
InChIKeyKABTZFPAORLCRX-UUHDFEAYSA-N
MW623.67 g/mol
LogP6.55
Rot. Bonds8

About CID 135484142

CID 135484142 (PubChem CID 135484142) has the molecular formula C35H32N6NaO4 and a molecular weight of 623.67 g/mol.

Molecular Properties

Compound NameCID 135484142
PubChem CID135484142
Molecular FormulaC35H32N6NaO4
Molecular Weight623.67 g/mol
Exact Mass623.24
IUPAC Name—
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.[Na]
InChIInChI=1S/C35H32N6O4.Na/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45;/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45);/b29-20-,39-38+;
InChIKeyKABTZFPAORLCRX-UUHDFEAYSA-N
XLogP6.55
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 135484142 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 135484142?
The IUPAC name of CID 135484142 (CID 135484142) is not available.
What is the SMILES notation for CID 135484142?
The canonical SMILES for CID 135484142 is Cc1nc2cnccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.[Na].
What is the InChIKey of CID 135484142?
The InChIKey is KABTZFPAORLCRX-UUHDFEAYSA-N. The full InChI is InChI=1S/C35H32N6O4.Na/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45;/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45);/b29-20-,39-38+;.
What are the key properties of CID 135484142?
CID 135484142 has a molecular weight of 623.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135484142 is sourced from PubChem (CID 135484142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).