CID 100946403

C30H39N4O3 — CID 100946403

IUPAC—
SMILESCC(C)(C)N([O])c1ccc(N(c2ccc(N([O-])C(C)(C)C)cc2)c2ccc([N+](=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39N4O3/c1-28(2,3)32(35)25-16-10-22(11-17-25)31(23-12-18-26(19-13-23)33(36)29(4,5)6)24-14-20-27(21-15-24)34(37)30(7,8)9/h10-21H,1-9H3
InChIKeyPHOIIONYRAUSGY-UHFFFAOYSA-N
MW503.67 g/mol
LogP8.42
Rot. Bonds6

About CID 100946403

CID 100946403 (PubChem CID 100946403) has the molecular formula C30H39N4O3 and a molecular weight of 503.67 g/mol.

Molecular Properties

Compound NameCID 100946403
PubChem CID100946403
Molecular FormulaC30H39N4O3
Molecular Weight503.67 g/mol
Exact Mass503.30
IUPAC Name—
SMILESCC(C)(C)N([O])c1ccc(N(c2ccc(N([O-])C(C)(C)C)cc2)c2ccc([N+](=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39N4O3/c1-28(2,3)32(35)25-16-10-22(11-17-25)31(23-12-18-26(19-13-23)33(36)29(4,5)6)24-14-20-27(21-15-24)34(37)30(7,8)9/h10-21H,1-9H3
InChIKeyPHOIIONYRAUSGY-UHFFFAOYSA-N
XLogP8.42
TPSA72.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 100946403?
The IUPAC name of CID 100946403 (CID 100946403) is not available.
What is the SMILES notation for CID 100946403?
The canonical SMILES for CID 100946403 is CC(C)(C)N([O])c1ccc(N(c2ccc(N([O-])C(C)(C)C)cc2)c2ccc([N+](=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of CID 100946403?
The InChIKey is PHOIIONYRAUSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4O3/c1-28(2,3)32(35)25-16-10-22(11-17-25)31(23-12-18-26(19-13-23)33(36)29(4,5)6)24-14-20-27(21-15-24)34(37)30(7,8)9/h10-21H,1-9H3.
What are the key properties of CID 100946403?
CID 100946403 has a molecular weight of 503.67 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100946403 is sourced from PubChem (CID 100946403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).