17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid

C18H37N3O3 — CID 122554434

IUPAC17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
SMILESNC(N)=NCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C18H37N3O3/c19-18(20)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(22)15-17(23)24/h16,22H,1-15H2,(H,23,24)(H4,19,20,21)
InChIKeyHETNFSUXJKTJNP-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.17
Rot. Bonds17

About 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid

17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid (PubChem CID 122554434) has the molecular formula C18H37N3O3 and a molecular weight of 343.51 g/mol. Its IUPAC name is 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid.

Molecular Properties

Compound Name17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
PubChem CID122554434
Molecular FormulaC18H37N3O3
Molecular Weight343.51 g/mol
Exact Mass343.28
IUPAC Name17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
SMILESNC(N)=NCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C18H37N3O3/c19-18(20)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(22)15-17(23)24/h16,22H,1-15H2,(H,23,24)(H4,19,20,21)
InChIKeyHETNFSUXJKTJNP-UHFFFAOYSA-N
XLogP3.17
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.17
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

(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
3-hydroxydodecanedioic acid
CID 16663321
3,13-dihydroxytetradecanoic acid
CID 146242796
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctadecanoic acid
CID 158545826
(3R,15S)-3,15-dihydroxyhexadecanoic acid
CID 100641841
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid
CID 19011407
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(3S)-3-hydroxyheptanedioic acid
CID 87737490

Frequently Asked Questions

What is the IUPAC name of 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid?
The IUPAC name of 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid (CID 122554434) is 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid.
What is the SMILES notation for 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid?
The canonical SMILES for 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid is NC(N)=NCCCCCCCCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid?
The InChIKey is HETNFSUXJKTJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O3/c19-18(20)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(22)15-17(23)24/h16,22H,1-15H2,(H,23,24)(H4,19,20,21).
What are the key properties of 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid?
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid has a molecular weight of 343.51 g/mol, XLogP of 3.17, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid is sourced from PubChem (CID 122554434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).