carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium

C25H35N2O4+ — CID 88785490

IUPACcarboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium
SMILESCCCC(C)c1cccc(N(CCC)C(=O)O[N+](C)(C(=O)O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H34N2O4/c1-7-10-19(4)21-11-9-12-22(17-21)26(15-8-2)24(28)31-27(6,25(29)30)23-14-13-18(3)20(5)16-23/h9,11-14,16-17,19H,7-8,10,15H2,1-6H3/p+1
InChIKeySRUUFAGHMXLRIY-UHFFFAOYSA-O
MW427.57 g/mol
LogP6.79
Rot. Bonds7

About carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium

carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium (PubChem CID 88785490) has the molecular formula C25H35N2O4+ and a molecular weight of 427.57 g/mol. Its IUPAC name is carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium.

Molecular Properties

Compound Namecarboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium
PubChem CID88785490
Molecular FormulaC25H35N2O4+
Molecular Weight427.57 g/mol
Exact Mass427.26
IUPAC Namecarboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium
SMILESCCCC(C)c1cccc(N(CCC)C(=O)O[N+](C)(C(=O)O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H34N2O4/c1-7-10-19(4)21-11-9-12-22(17-21)26(15-8-2)24(28)31-27(6,25(29)30)23-14-13-18(3)20(5)16-23/h9,11-14,16-17,19H,7-8,10,15H2,1-6H3/p+1
InChIKeySRUUFAGHMXLRIY-UHFFFAOYSA-O
XLogP6.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl-(3-pentan-2-ylphenyl)carbamic acid
CID 57234831
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
methyl-(3-pentan-2-ylphenyl)carbamic acid;methyl-(2-propan-2-ylphenyl)carbamic acid
CID 158487142
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
2-methyl-5-pentan-2-ylphenol
CID 130033342
pentan-2-ylbenzene
CID 17627
(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
CID 145395788
1-nitroethyl N-phenyl-N-propylcarbamate
CID 151642197
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
3-pentan-2-ylbenzaldehyde
CID 139685912
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
ethyl 2-(3-amino-N-propylanilino)pentanoate
CID 83041055

Frequently Asked Questions

What is the IUPAC name of carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium?
The IUPAC name of carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium (CID 88785490) is carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium.
What is the SMILES notation for carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium?
The canonical SMILES for carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium is CCCC(C)c1cccc(N(CCC)C(=O)O[N+](C)(C(=O)O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium?
The InChIKey is SRUUFAGHMXLRIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N2O4/c1-7-10-19(4)21-11-9-12-22(17-21)26(15-8-2)24(28)31-27(6,25(29)30)23-14-13-18(3)20(5)16-23/h9,11-14,16-17,19H,7-8,10,15H2,1-6H3/p+1.
What are the key properties of carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium?
carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium has a molecular weight of 427.57 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium is sourced from PubChem (CID 88785490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).