2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium

C30H47N3O4 — CID 139704007

IUPAC2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)Nc1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C16H36N.C14H12N2O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-12-7-6-10(8-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h5-16H2,1-4H3;1-8,17H,(H,18,19)(H2,15,16,20)/q+1;/p-1
InChIKeyCVSOXMVZLUMGHN-UHFFFAOYSA-M
MW513.72 g/mol
LogP7.11
Rot. Bonds15

About 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium

2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium (PubChem CID 139704007) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium.

Molecular Properties

Compound Name2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
PubChem CID139704007
Molecular FormulaC30H47N3O4
Molecular Weight513.72 g/mol
Exact Mass513.36
IUPAC Name2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)Nc1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C16H36N.C14H12N2O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-12-7-6-10(8-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h5-16H2,1-4H3;1-8,17H,(H,18,19)(H2,15,16,20)/q+1;/p-1
InChIKeyCVSOXMVZLUMGHN-UHFFFAOYSA-M
XLogP7.11
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonylphenolate;tetrabutylazanium
CID 67244216
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
CID 139168917
1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
CID 139204737
N-[3-(phenylcarbamoylamino)phenyl]pentanamide
CID 51326660
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
3-carboxynaphthalen-1-olate;tetrabutylazanium
CID 139892829
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
1-dodecyl-3-phenylurea
CID 3697946

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium?
The IUPAC name of 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium (CID 139704007) is 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium.
What is the SMILES notation for 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium?
The canonical SMILES for 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)Nc1ccc([O-])c(C(=O)O)c1.
What is the InChIKey of 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium?
The InChIKey is CVSOXMVZLUMGHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C14H12N2O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-12-7-6-10(8-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h5-16H2,1-4H3;1-8,17H,(H,18,19)(H2,15,16,20)/q+1;/p-1.
What are the key properties of 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium?
2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium has a molecular weight of 513.72 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium is sourced from PubChem (CID 139704007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).