2-[(diaminomethylideneamino)methyl]nonadecanoic acid

C21H43N3O2 — CID 87851261

IUPAC2-[(diaminomethylideneamino)methyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CN=C(N)N)C(=O)O
InChIInChI=1S/C21H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(25)26)18-24-21(22)23/h19H,2-18H2,1H3,(H,25,26)(H4,22,23,24)
InChIKeyDXMXJOFPRSHAID-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.22
Rot. Bonds19

About 2-[(diaminomethylideneamino)methyl]nonadecanoic acid

2-[(diaminomethylideneamino)methyl]nonadecanoic acid (PubChem CID 87851261) has the molecular formula C21H43N3O2 and a molecular weight of 369.59 g/mol. Its IUPAC name is 2-[(diaminomethylideneamino)methyl]nonadecanoic acid.

Molecular Properties

Compound Name2-[(diaminomethylideneamino)methyl]nonadecanoic acid
PubChem CID87851261
Molecular FormulaC21H43N3O2
Molecular Weight369.59 g/mol
Exact Mass369.34
IUPAC Name2-[(diaminomethylideneamino)methyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CN=C(N)N)C(=O)O
InChIInChI=1S/C21H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(25)26)18-24-21(22)23/h19H,2-18H2,1H3,(H,25,26)(H4,22,23,24)
InChIKeyDXMXJOFPRSHAID-UHFFFAOYSA-N
XLogP5.22
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.22
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-[(diaminomethylideneamino)methyl]tridecanoic acid
CID 87851265
2-[(2R)-2-amino-4-hexyl-3-oxodecyl]guanidine
CID 170092776
2-nonylpentadecanoic acid
CID 139605044
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-[(diaminomethylideneamino)methyl]nonadecanoic acid?
The IUPAC name of 2-[(diaminomethylideneamino)methyl]nonadecanoic acid (CID 87851261) is 2-[(diaminomethylideneamino)methyl]nonadecanoic acid.
What is the SMILES notation for 2-[(diaminomethylideneamino)methyl]nonadecanoic acid?
The canonical SMILES for 2-[(diaminomethylideneamino)methyl]nonadecanoic acid is CCCCCCCCCCCCCCCCCC(CN=C(N)N)C(=O)O.
What is the InChIKey of 2-[(diaminomethylideneamino)methyl]nonadecanoic acid?
The InChIKey is DXMXJOFPRSHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(25)26)18-24-21(22)23/h19H,2-18H2,1H3,(H,25,26)(H4,22,23,24).
What are the key properties of 2-[(diaminomethylideneamino)methyl]nonadecanoic acid?
2-[(diaminomethylideneamino)methyl]nonadecanoic acid has a molecular weight of 369.59 g/mol, XLogP of 5.22, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diaminomethylideneamino)methyl]nonadecanoic acid is sourced from PubChem (CID 87851261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).