CID 101433073

C28H35ClN2O+ — CID 101433073

IUPAC—
SMILESCCC[n+]1ccc(-c2cc(-c3ccc(Cl)cc3)c([N]OC(C)(C)C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H35ClN2O/c1-8-15-31-16-13-20(14-17-31)22-18-24(21-9-11-23(29)12-10-21)26(30-32-28(5,6)7)25(19-22)27(2,3)4/h9-14,16-19H,8,15H2,1-7H3/q+1
InChIKeyUCXFZVRNTVRWBU-UHFFFAOYSA-N
MW451.05 g/mol
LogP7.64
Rot. Bonds6

About CID 101433073

CID 101433073 (PubChem CID 101433073) has the molecular formula C28H35ClN2O+ and a molecular weight of 451.05 g/mol.

Molecular Properties

Compound NameCID 101433073
PubChem CID101433073
Molecular FormulaC28H35ClN2O+
Molecular Weight451.05 g/mol
Exact Mass450.24
IUPAC Name—
SMILESCCC[n+]1ccc(-c2cc(-c3ccc(Cl)cc3)c([N]OC(C)(C)C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H35ClN2O/c1-8-15-31-16-13-20(14-17-31)22-18-24(21-9-11-23(29)12-10-21)26(30-32-28(5,6)7)25(19-22)27(2,3)4/h9-14,16-19H,8,15H2,1-7H3/q+1
InChIKeyUCXFZVRNTVRWBU-UHFFFAOYSA-N
XLogP7.64
TPSA27.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 101433073?
The IUPAC name of CID 101433073 (CID 101433073) is not available.
What is the SMILES notation for CID 101433073?
The canonical SMILES for CID 101433073 is CCC[n+]1ccc(-c2cc(-c3ccc(Cl)cc3)c([N]OC(C)(C)C)c(C(C)(C)C)c2)cc1.
What is the InChIKey of CID 101433073?
The InChIKey is UCXFZVRNTVRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O/c1-8-15-31-16-13-20(14-17-31)22-18-24(21-9-11-23(29)12-10-21)26(30-32-28(5,6)7)25(19-22)27(2,3)4/h9-14,16-19H,8,15H2,1-7H3/q+1.
What are the key properties of CID 101433073?
CID 101433073 has a molecular weight of 451.05 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101433073 is sourced from PubChem (CID 101433073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).