3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde

C46H44N6O8 — CID 167563423

IUPAC3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12
InChIInChI=1S/C19H14N2O2.C11H8O.C8H10N2O2.C7H8N2O2.CH4O/c1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyDYQLOQXUMZMPGX-UHFFFAOYSA-N
MW808.89 g/mol
LogP7.62
Rot. Bonds5

About 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde

3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde (PubChem CID 167563423) has the molecular formula C46H44N6O8 and a molecular weight of 808.89 g/mol. Its IUPAC name is 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
PubChem CID167563423
Molecular FormulaC46H44N6O8
Molecular Weight808.89 g/mol
Exact Mass808.32
IUPAC Name3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12
InChIInChI=1S/C19H14N2O2.C11H8O.C8H10N2O2.C7H8N2O2.CH4O/c1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyDYQLOQXUMZMPGX-UHFFFAOYSA-N
XLogP7.62
TPSA259.96 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 57.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
CID 167683398
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
methyl 2-(2-hydroxynaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 136663206
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-(2-methylsulfanylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 79217746
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673783

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The IUPAC name of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde (CID 167563423) is 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde.
What is the SMILES notation for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The canonical SMILES for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde is CO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12.
What is the InChIKey of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The InChIKey is DYQLOQXUMZMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C11H8O.C8H10N2O2.C7H8N2O2.CH4O/c1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3.
What are the key properties of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde has a molecular weight of 808.89 g/mol, XLogP of 7.62, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167563423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).