9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid

C19H38BrN3O4 — CID 158146578

IUPAC9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
SMILESNC(N)=NCCCCCCCCC(=O)O.O=C(O)CCCCCCCCBr
InChIInChI=1S/C10H21N3O2.C9H17BrO2/c11-10(12)13-8-6-4-2-1-3-5-7-9(14)15;10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,14,15)(H4,11,12,13);1-8H2,(H,11,12)
InChIKeyFUOZVSSYROGXOK-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.27
Rot. Bonds17

About 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid

9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid (PubChem CID 158146578) has the molecular formula C19H38BrN3O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid.

Molecular Properties

Compound Name9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
PubChem CID158146578
Molecular FormulaC19H38BrN3O4
Molecular Weight452.43 g/mol
Exact Mass451.20
IUPAC Name9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
SMILESNC(N)=NCCCCCCCCC(=O)O.O=C(O)CCCCCCCCBr
InChIInChI=1S/C10H21N3O2.C9H17BrO2/c11-10(12)13-8-6-4-2-1-3-5-7-9(14)15;10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,14,15)(H4,11,12,13);1-8H2,(H,11,12)
InChIKeyFUOZVSSYROGXOK-UHFFFAOYSA-N
XLogP4.27
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butylguanidine;octadecanoic acid
CID 158758420
6-(diaminomethylideneamino)hexanoic acid;methyl 2-(diaminomethylideneamino)acetate
CID 87620190
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
6-[[1-amino-2-(bromomethyl)prop-2-enylidene]amino]hexanoic acid
CID 167296216
2-(6-oxohenicosyl)guanidine
CID 163454706
6-amino-N-fluoro-N-methylhexanamide;5-(diaminomethylideneamino)pentanoic acid
CID 144969972
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(E)-16-bromohexadec-9-enoic acid
CID 5312946
CID 87968358
CID 87968358

Frequently Asked Questions

What is the IUPAC name of 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid?
The IUPAC name of 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid (CID 158146578) is 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid.
What is the SMILES notation for 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid?
The canonical SMILES for 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid is NC(N)=NCCCCCCCCC(=O)O.O=C(O)CCCCCCCCBr.
What is the InChIKey of 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid?
The InChIKey is FUOZVSSYROGXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.C9H17BrO2/c11-10(12)13-8-6-4-2-1-3-5-7-9(14)15;10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,14,15)(H4,11,12,13);1-8H2,(H,11,12).
What are the key properties of 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid?
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid has a molecular weight of 452.43 g/mol, XLogP of 4.27, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid is sourced from PubChem (CID 158146578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).