bis(4-aminobenzoic acid);butane-1,1-diol

C18H24N2O6 — CID 66968350

IUPACbis(4-aminobenzoic acid);butane-1,1-diol
SMILESCCCC(O)O.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.C4H10O2/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6/h2*1-4H,8H2,(H,9,10);4-6H,2-3H2,1H3
InChIKeyQPRPKEHHBLSWFB-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.03
Rot. Bonds4

About bis(4-aminobenzoic acid);butane-1,1-diol

bis(4-aminobenzoic acid);butane-1,1-diol (PubChem CID 66968350) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is bis(4-aminobenzoic acid);butane-1,1-diol.

Molecular Properties

Compound Namebis(4-aminobenzoic acid);butane-1,1-diol
PubChem CID66968350
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namebis(4-aminobenzoic acid);butane-1,1-diol
SMILESCCCC(O)O.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.C4H10O2/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6/h2*1-4H,8H2,(H,9,10);4-6H,2-3H2,1H3
InChIKeyQPRPKEHHBLSWFB-UHFFFAOYSA-N
XLogP2.03
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
4-aminobenzoic acid;ethyl carbamate
CID 174892580
butane-1,1-diol;carbonic acid
CID 88634618
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
CID 88657157
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride
CID 23616993
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoic acid);butane-1,1-diol?
The IUPAC name of bis(4-aminobenzoic acid);butane-1,1-diol (CID 66968350) is bis(4-aminobenzoic acid);butane-1,1-diol.
What is the SMILES notation for bis(4-aminobenzoic acid);butane-1,1-diol?
The canonical SMILES for bis(4-aminobenzoic acid);butane-1,1-diol is CCCC(O)O.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of bis(4-aminobenzoic acid);butane-1,1-diol?
The InChIKey is QPRPKEHHBLSWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.C4H10O2/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6/h2*1-4H,8H2,(H,9,10);4-6H,2-3H2,1H3.
What are the key properties of bis(4-aminobenzoic acid);butane-1,1-diol?
bis(4-aminobenzoic acid);butane-1,1-diol has a molecular weight of 364.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoic acid);butane-1,1-diol is sourced from PubChem (CID 66968350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).