1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine

C9H23N7 — CID 87865251

IUPAC1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(CCCNCCCCN)/C(N)=N/[H]
InChIInChI=1S/C9H23N7/c10-4-1-2-5-15-6-3-7-16(8(11)12)9(13)14/h15H,1-7,10H2,(H3,11,12)(H3,13,14)
InChIKeyFLJCVQWATWFDRT-UHFFFAOYSA-N
MW229.33 g/mol
LogP-1.21
Rot. Bonds8

About 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine

1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine (PubChem CID 87865251) has the molecular formula C9H23N7 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine.

Molecular Properties

Compound Name1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine
PubChem CID87865251
Molecular FormulaC9H23N7
Molecular Weight229.33 g/mol
Exact Mass229.20
IUPAC Name1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(CCCNCCCCN)/C(N)=N/[H]
InChIInChI=1S/C9H23N7/c10-4-1-2-5-15-6-3-7-16(8(11)12)9(13)14/h15H,1-7,10H2,(H3,11,12)(H3,13,14)
InChIKeyFLJCVQWATWFDRT-UHFFFAOYSA-N
XLogP-1.21
TPSA141.03 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine?
The IUPAC name of 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine (CID 87865251) is 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine.
What is the SMILES notation for 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine?
The canonical SMILES for 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine is [H]/N=C(\N)N(CCCNCCCCN)/C(N)=N/[H].
What is the InChIKey of 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine?
The InChIKey is FLJCVQWATWFDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N7/c10-4-1-2-5-15-6-3-7-16(8(11)12)9(13)14/h15H,1-7,10H2,(H3,11,12)(H3,13,14).
What are the key properties of 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine?
1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine has a molecular weight of 229.33 g/mol, XLogP of -1.21, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobutylamino)propyl]-1-carbamimidoylguanidine is sourced from PubChem (CID 87865251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).