3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid

C14H26N4O4 — CID 19011407

IUPAC3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid
SMILESNC(N)=NCCCCCCCCC(=O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H26N4O4/c15-10(9-12(20)21)13(22)11(19)7-5-3-1-2-4-6-8-18-14(16)17/h10H,1-9,15H2,(H,20,21)(H4,16,17,18)
InChIKeyVXKOYUBIXBCGDZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP-0.07
Rot. Bonds13

About 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid

3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid (PubChem CID 19011407) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid.

Molecular Properties

Compound Name3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid
PubChem CID19011407
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid
SMILESNC(N)=NCCCCCCCCC(=O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H26N4O4/c15-10(9-12(20)21)13(22)11(19)7-5-3-1-2-4-6-8-18-14(16)17/h10H,1-9,15H2,(H,20,21)(H4,16,17,18)
InChIKeyVXKOYUBIXBCGDZ-UHFFFAOYSA-N
XLogP-0.07
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434
bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
CID 137349850
2-butylguanidine;octadecanoic acid
CID 158758420
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
2-amino-5-(diaminomethylideneamino)pentanoic acid;10-hydroxyundecanoic acid
CID 19069479

Frequently Asked Questions

What is the IUPAC name of 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid?
The IUPAC name of 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid (CID 19011407) is 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid.
What is the SMILES notation for 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid?
The canonical SMILES for 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid is NC(N)=NCCCCCCCCC(=O)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid?
The InChIKey is VXKOYUBIXBCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4/c15-10(9-12(20)21)13(22)11(19)7-5-3-1-2-4-6-8-18-14(16)17/h10H,1-9,15H2,(H,20,21)(H4,16,17,18).
What are the key properties of 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid?
3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid has a molecular weight of 314.39 g/mol, XLogP of -0.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-13-(diaminomethylideneamino)-4,5-dioxotridecanoic acid is sourced from PubChem (CID 19011407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).