2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid

C28H49N3O2 — CID 69479694

IUPAC2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1N=C(N)N
InChIInChI=1S/C28H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27(32)33)24-21-19-20-23-26(24)31-28(29)30/h19-21,23,25H,2-18,22H2,1H3,(H,32,33)(H4,29,30,31)
InChIKeyILICXQVTFQSVBX-UHFFFAOYSA-N
MW459.72 g/mol
LogP7.80
Rot. Bonds21

About 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid

2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid (PubChem CID 69479694) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
PubChem CID69479694
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1N=C(N)N
InChIInChI=1S/C28H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27(32)33)24-21-19-20-23-26(24)31-28(29)30/h19-21,23,25H,2-18,22H2,1H3,(H,32,33)(H4,29,30,31)
InChIKeyILICXQVTFQSVBX-UHFFFAOYSA-N
XLogP7.80
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265
2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
CID 11978479
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-(2-aminophenyl)octanamide
CID 141183798
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
CID 69480674
2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
CID 69479552
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid (CID 69479694) is 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid is CCCCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1N=C(N)N.
What is the InChIKey of 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid?
The InChIKey is ILICXQVTFQSVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27(32)33)24-21-19-20-23-26(24)31-28(29)30/h19-21,23,25H,2-18,22H2,1H3,(H,32,33)(H4,29,30,31).
What are the key properties of 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid?
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid has a molecular weight of 459.72 g/mol, XLogP of 7.80, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid is sourced from PubChem (CID 69479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).