[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride

C35H31ClN3OP — CID 87600940

IUPAC[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride
SMILESCOc1ccc(N(C)c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C35H31N3OP.ClH/c1-38(27-22-24-28(39-2)25-23-27)35-32-20-12-13-21-33(32)36-34(37-35)26-40(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31;/h3-25H,26H2,1-2H3;1H/q+1;/p-1
InChIKeyNARKHVOGKCQSMO-UHFFFAOYSA-M
MW576.08 g/mol
LogP3.90
Rot. Bonds8

About [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride

[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride (PubChem CID 87600940) has the molecular formula C35H31ClN3OP and a molecular weight of 576.08 g/mol. Its IUPAC name is [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride
PubChem CID87600940
Molecular FormulaC35H31ClN3OP
Molecular Weight576.08 g/mol
Exact Mass575.19
IUPAC Name[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride
SMILESCOc1ccc(N(C)c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C35H31N3OP.ClH/c1-38(27-22-24-28(39-2)25-23-27)35-32-20-12-13-21-33(32)36-34(37-35)26-40(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31;/h3-25H,26H2,1-2H3;1H/q+1;/p-1
InChIKeyNARKHVOGKCQSMO-UHFFFAOYSA-M
XLogP3.90
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride?
The IUPAC name of [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride (CID 87600940) is [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride is COc1ccc(N(C)c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc3ccccc23)cc1.[Cl-].
What is the InChIKey of [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride?
The InChIKey is NARKHVOGKCQSMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H31N3OP.ClH/c1-38(27-22-24-28(39-2)25-23-27)35-32-20-12-13-21-33(32)36-34(37-35)26-40(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31;/h3-25H,26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride?
[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride has a molecular weight of 576.08 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 87600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).