1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine

C12H30N8 — CID 176533778

IUPAC1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCCNCCCN=C(N)N
InChIInChI=1S/C12H30N8/c13-11(14)19-9-3-7-17-5-1-2-6-18-8-4-10-20-12(15)16/h17-18H,1-10H2,(H4,13,14,19)(H4,15,16,20)
InChIKeyCYSWYEPQUKYBPE-UHFFFAOYSA-N
MW286.43 g/mol
LogP-1.52
Rot. Bonds13

About 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine

1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine (PubChem CID 176533778) has the molecular formula C12H30N8 and a molecular weight of 286.43 g/mol. Its IUPAC name is 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine
PubChem CID176533778
Molecular FormulaC12H30N8
Molecular Weight286.43 g/mol
Exact Mass286.26
IUPAC Name1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCCNCCCN=C(N)N
InChIInChI=1S/C12H30N8/c13-11(14)19-9-3-7-17-5-1-2-6-18-8-4-10-20-12(15)16/h17-18H,1-10H2,(H4,13,14,19)(H4,15,16,20)
InChIKeyCYSWYEPQUKYBPE-UHFFFAOYSA-N
XLogP-1.52
TPSA150.36 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
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-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine?
The IUPAC name of 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine (CID 176533778) is 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine.
What is the SMILES notation for 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine?
The canonical SMILES for 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine is [H]/N=C(\N)NCCCNCCCCNCCCN=C(N)N.
What is the InChIKey of 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine?
The InChIKey is CYSWYEPQUKYBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N8/c13-11(14)19-9-3-7-17-5-1-2-6-18-8-4-10-20-12(15)16/h17-18H,1-10H2,(H4,13,14,19)(H4,15,16,20).
What are the key properties of 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine?
1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine has a molecular weight of 286.43 g/mol, XLogP of -1.52, 13 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]guanidine is sourced from PubChem (CID 176533778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).