2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid

C20H41N3O2 — CID 87851656

IUPAC2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(/N=C(\N)N(C)C)C(=O)O
InChIInChI=1S/C20H41N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(24)25)22-20(21)23(2)3/h18H,4-17H2,1-3H3,(H2,21,22)(H,24,25)
InChIKeyCVNQWBHEQJKCBP-UHFFFAOYSA-N
MW355.57 g/mol
LogP4.80
Rot. Bonds16

About 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid

2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid (PubChem CID 87851656) has the molecular formula C20H41N3O2 and a molecular weight of 355.57 g/mol. Its IUPAC name is 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid.

Molecular Properties

Compound Name2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
PubChem CID87851656
Molecular FormulaC20H41N3O2
Molecular Weight355.57 g/mol
Exact Mass355.32
IUPAC Name2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(/N=C(\N)N(C)C)C(=O)O
InChIInChI=1S/C20H41N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(24)25)22-20(21)23(2)3/h18H,4-17H2,1-3H3,(H2,21,22)(H,24,25)
InChIKeyCVNQWBHEQJKCBP-UHFFFAOYSA-N
XLogP4.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-[[amino(carbamimidamido)methylidene]amino]octanoic acid
CID 176529270
2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
CID 174516314
2-carbamoylhexadecanoic acid
CID 172818471
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583
(2S)-2-azidoheptanoic acid
CID 122577491
2-[(diaminomethylideneamino)methyl]tridecanoic acid
CID 87851265
2-[(diaminomethylideneamino)methyl]nonadecanoic acid
CID 87851261
2-(dimethylamino)tetracosanoic acid
CID 19101458
2-octylpropanedioic acid
CID 12972
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
(2S)-2-aminopentacosanoic acid
CID 158815459

Frequently Asked Questions

What is the IUPAC name of 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid?
The IUPAC name of 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid (CID 87851656) is 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid.
What is the SMILES notation for 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid?
The canonical SMILES for 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid is CCCCCCCCCCCCCCCC(/N=C(\N)N(C)C)C(=O)O.
What is the InChIKey of 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid?
The InChIKey is CVNQWBHEQJKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(24)25)22-20(21)23(2)3/h18H,4-17H2,1-3H3,(H2,21,22)(H,24,25).
What are the key properties of 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid?
2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid has a molecular weight of 355.57 g/mol, XLogP of 4.80, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid is sourced from PubChem (CID 87851656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).