3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid

C13H21N3O3 — CID 154257673

IUPAC3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC1(C(=O)O)C=C(N=C(N)N)C=CC1O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-7-13(11(18)19)8-9(16-12(14)15)5-6-10(13)17/h5-6,8,10,17H,2-4,7H2,1H3,(H,18,19)(H4,14,15,16)
InChIKeyWGOHSXFRYSJJHM-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.73
Rot. Bonds6

About 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid

3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154257673) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154257673
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC1(C(=O)O)C=C(N=C(N)N)C=CC1O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-7-13(11(18)19)8-9(16-12(14)15)5-6-10(13)17/h5-6,8,10,17H,2-4,7H2,1H3,(H,18,19)(H4,14,15,16)
InChIKeyWGOHSXFRYSJJHM-UHFFFAOYSA-N
XLogP0.73
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid
CID 88655758
1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate
CID 11349581
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 70149268
acetic acid;dodecane;guanidine;phosphane
CID 175312281
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 71093592
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol
CID 142641797
carbonic acid;bis(hexane)
CID 173367789

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid (CID 154257673) is 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid is CCCCCC1(C(=O)O)C=C(N=C(N)N)C=CC1O.
What is the InChIKey of 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WGOHSXFRYSJJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-3-4-7-13(11(18)19)8-9(16-12(14)15)5-6-10(13)17/h5-6,8,10,17H,2-4,7H2,1H3,(H,18,19)(H4,14,15,16).
What are the key properties of 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid?
3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154257673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).