CID 135979384

C32H32N15O4 — CID 135979384

IUPAC—
SMILES[CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(CCCc2nn(-c3ccccn3)c(N)c2/N=N/c2c(C(=O)CO)cnn2C)nn1-c1ccccn1
InChIInChI=1S/C32H32N15O4/c1-19-27(38-41-31-21(32(50)51-4)17-37-45(31)3)22(42-46(19)25-12-5-7-14-34-25)10-9-11-23-28(29(33)47(43-23)26-13-6-8-15-35-26)39-40-30-20(24(49)18-48)16-36-44(30)2/h5-8,12-17,48H,1,9-11,18,33H2,2-4H3/b40-39+,41-38+
InChIKeyGTALMJALMARSEQ-SQYMYULGSA-N
MW690.71 g/mol
LogP4.05
Rot. Bonds13

About CID 135979384

CID 135979384 (PubChem CID 135979384) has the molecular formula C32H32N15O4 and a molecular weight of 690.71 g/mol.

Molecular Properties

Compound NameCID 135979384
PubChem CID135979384
Molecular FormulaC32H32N15O4
Molecular Weight690.71 g/mol
Exact Mass690.28
IUPAC Name—
SMILES[CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(CCCc2nn(-c3ccccn3)c(N)c2/N=N/c2c(C(=O)CO)cnn2C)nn1-c1ccccn1
InChIInChI=1S/C32H32N15O4/c1-19-27(38-41-31-21(32(50)51-4)17-37-45(31)3)22(42-46(19)25-12-5-7-14-34-25)10-9-11-23-28(29(33)47(43-23)26-13-6-8-15-35-26)39-40-30-20(24(49)18-48)16-36-44(30)2/h5-8,12-17,48H,1,9-11,18,33H2,2-4H3/b40-39+,41-38+
InChIKeyGTALMJALMARSEQ-SQYMYULGSA-N
XLogP4.05
TPSA236.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135979384?
The IUPAC name of CID 135979384 (CID 135979384) is not available.
What is the SMILES notation for CID 135979384?
The canonical SMILES for CID 135979384 is [CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(CCCc2nn(-c3ccccn3)c(N)c2/N=N/c2c(C(=O)CO)cnn2C)nn1-c1ccccn1.
What is the InChIKey of CID 135979384?
The InChIKey is GTALMJALMARSEQ-SQYMYULGSA-N. The full InChI is InChI=1S/C32H32N15O4/c1-19-27(38-41-31-21(32(50)51-4)17-37-45(31)3)22(42-46(19)25-12-5-7-14-34-25)10-9-11-23-28(29(33)47(43-23)26-13-6-8-15-35-26)39-40-30-20(24(49)18-48)16-36-44(30)2/h5-8,12-17,48H,1,9-11,18,33H2,2-4H3/b40-39+,41-38+.
What are the key properties of CID 135979384?
CID 135979384 has a molecular weight of 690.71 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135979384 is sourced from PubChem (CID 135979384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).