[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate

C35H32N3O5+ — CID 72944592

IUPAC[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate
SMILESO=C(NCc1ccc[n+](COC(=O)c2ccccc2O)c1)Nc1ccc(OCCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H31N3O5/c39-33-15-7-6-14-32(33)34(40)43-25-38-21-8-9-26(24-38)23-36-35(41)37-29-16-18-30(19-17-29)42-22-20-28-12-4-5-13-31(28)27-10-2-1-3-11-27/h1-19,21,24H,20,22-23,25H2,(H2-,36,37,39,40,41)/p+1
InChIKeyKMKYXLHZXLEUKC-UHFFFAOYSA-O
MW574.66 g/mol
LogP6.10
Rot. Bonds11

About [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate

[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate (PubChem CID 72944592) has the molecular formula C35H32N3O5+ and a molecular weight of 574.66 g/mol. Its IUPAC name is [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate
PubChem CID72944592
Molecular FormulaC35H32N3O5+
Molecular Weight574.66 g/mol
Exact Mass574.23
IUPAC Name[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate
SMILESO=C(NCc1ccc[n+](COC(=O)c2ccccc2O)c1)Nc1ccc(OCCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H31N3O5/c39-33-15-7-6-14-32(33)34(40)43-25-38-21-8-9-26(24-38)23-36-35(41)37-29-16-18-30(19-17-29)42-22-20-28-12-4-5-13-31(28)27-10-2-1-3-11-27/h1-19,21,24H,20,22-23,25H2,(H2-,36,37,39,40,41)/p+1
InChIKeyKMKYXLHZXLEUKC-UHFFFAOYSA-O
XLogP6.10
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate (CID 72944592) is [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate is O=C(NCc1ccc[n+](COC(=O)c2ccccc2O)c1)Nc1ccc(OCCc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate?
The InChIKey is KMKYXLHZXLEUKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31N3O5/c39-33-15-7-6-14-32(33)34(40)43-25-38-21-8-9-26(24-38)23-36-35(41)37-29-16-18-30(19-17-29)42-22-20-28-12-4-5-13-31(28)27-10-2-1-3-11-27/h1-19,21,24H,20,22-23,25H2,(H2-,36,37,39,40,41)/p+1.
What are the key properties of [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate?
[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate has a molecular weight of 574.66 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 72944592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).