2-[[amino(carbamimidamido)methylidene]amino]octanoic acid

C10H21N5O2 — CID 176529270

IUPAC2-[[amino(carbamimidamido)methylidene]amino]octanoic acid
SMILES[H]/N=C(\N)N/C(N)=N/C(CCCCCC)C(=O)O
InChIInChI=1S/C10H21N5O2/c1-2-3-4-5-6-7(8(16)17)14-10(13)15-9(11)12/h7H,2-6H2,1H3,(H,16,17)(H6,11,12,13,14,15)
InChIKeyCZQBPFYCUUJYEX-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.21
Rot. Bonds7

About 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid

2-[[amino(carbamimidamido)methylidene]amino]octanoic acid (PubChem CID 176529270) has the molecular formula C10H21N5O2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid.

Molecular Properties

Compound Name2-[[amino(carbamimidamido)methylidene]amino]octanoic acid
PubChem CID176529270
Molecular FormulaC10H21N5O2
Molecular Weight243.31 g/mol
Exact Mass243.17
IUPAC Name2-[[amino(carbamimidamido)methylidene]amino]octanoic acid
SMILES[H]/N=C(\N)N/C(N)=N/C(CCCCCC)C(=O)O
InChIInChI=1S/C10H21N5O2/c1-2-3-4-5-6-7(8(16)17)14-10(13)15-9(11)12/h7H,2-6H2,1H3,(H,16,17)(H6,11,12,13,14,15)
InChIKeyCZQBPFYCUUJYEX-UHFFFAOYSA-N
XLogP0.21
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.21
H-Bond Donors ≤ 55
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

2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
CID 87851656
1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid
CID 143710214
2-[1-[[amino(carbamimidamido)methylidene]amino]propyl]-1-carbamimidoylguanidine
CID 176524679
2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
CID 176522828
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
2-carbamoylhexadecanoic acid
CID 172818471
1-carbamimidoylguanidine;octanedioic acid
CID 176518629
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583

Frequently Asked Questions

What is the IUPAC name of 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid?
The IUPAC name of 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid (CID 176529270) is 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid.
What is the SMILES notation for 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid?
The canonical SMILES for 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid is [H]/N=C(\N)N/C(N)=N/C(CCCCCC)C(=O)O.
What is the InChIKey of 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid?
The InChIKey is CZQBPFYCUUJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O2/c1-2-3-4-5-6-7(8(16)17)14-10(13)15-9(11)12/h7H,2-6H2,1H3,(H,16,17)(H6,11,12,13,14,15).
What are the key properties of 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid?
2-[[amino(carbamimidamido)methylidene]amino]octanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(carbamimidamido)methylidene]amino]octanoic acid is sourced from PubChem (CID 176529270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).