1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine

C36H36N6O3 — CID 159705468

IUPAC1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine
SMILESCc1c(N)cc(/N=C/c2c(O)ccc3ccccc23)cc1N.Cc1c(N)cc(N)cc1N.O=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C18H17N3O.C11H8O2.C7H11N3/c1-11-16(19)8-13(9-17(11)20)21-10-15-14-5-3-2-4-12(14)6-7-18(15)22;12-7-10-9-4-2-1-3-8(9)5-6-11(10)13;1-4-6(9)2-5(8)3-7(4)10/h2-10,22H,19-20H2,1H3;1-7,13H;2-3H,8-10H2,1H3/b21-10+;;
InChIKeyMYDQDVVQEFVAHM-GDUPHPTFSA-N
MW600.72 g/mol
LogP6.87
Rot. Bonds3

About 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine

1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine (PubChem CID 159705468) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine
PubChem CID159705468
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine
SMILESCc1c(N)cc(/N=C/c2c(O)ccc3ccccc23)cc1N.Cc1c(N)cc(N)cc1N.O=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C18H17N3O.C11H8O2.C7H11N3/c1-11-16(19)8-13(9-17(11)20)21-10-15-14-5-3-2-4-12(14)6-7-18(15)22;12-7-10-9-4-2-1-3-8(9)5-6-11(10)13;1-4-6(9)2-5(8)3-7(4)10/h2-10,22H,19-20H2,1H3;1-7,13H;2-3H,8-10H2,1H3/b21-10+;;
InChIKeyMYDQDVVQEFVAHM-GDUPHPTFSA-N
XLogP6.87
TPSA199.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532
1-[(3,5-dichloro-4-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 630306
1-[(4-hydroxy-3,5-diphenylphenyl)iminomethyl]naphthalen-2-ol
CID 136702067
1-[(4-aminonaphthalen-1-yl)iminomethyl]naphthalen-2-ol
CID 155033275
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
1-[(2,4,6-trimethylphenyl)iminomethyl]naphthalen-2-ol
CID 1284713
1-[[4-[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]naphthalen-2-ol
CID 4545567
2-[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylguanidine
CID 3878912
N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]-N-methylmethanesulfonamide
CID 137151299
3-hydroxy-2-methylnaphthalene-1-carbaldehyde
CID 22259589
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 2643236

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine?
The IUPAC name of 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine (CID 159705468) is 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine?
The canonical SMILES for 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine is Cc1c(N)cc(/N=C/c2c(O)ccc3ccccc23)cc1N.Cc1c(N)cc(N)cc1N.O=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine?
The InChIKey is MYDQDVVQEFVAHM-GDUPHPTFSA-N. The full InChI is InChI=1S/C18H17N3O.C11H8O2.C7H11N3/c1-11-16(19)8-13(9-17(11)20)21-10-15-14-5-3-2-4-12(14)6-7-18(15)22;12-7-10-9-4-2-1-3-8(9)5-6-11(10)13;1-4-6(9)2-5(8)3-7(4)10/h2-10,22H,19-20H2,1H3;1-7,13H;2-3H,8-10H2,1H3/b21-10+;;.
What are the key properties of 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine?
1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine has a molecular weight of 600.72 g/mol, XLogP of 6.87, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diamino-4-methylphenyl)iminomethyl]naphthalen-2-ol;2-hydroxynaphthalene-1-carbaldehyde;2-methylbenzene-1,3,5-triamine is sourced from PubChem (CID 159705468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).