1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine

C22H46N8 — CID 176535576

IUPAC1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCN(CC=CCC)CCCCN(CC=CCC)CCCN=C(N)N
InChIInChI=1S/C22H46N8/c1-3-5-7-15-29(19-11-13-27-21(23)24)17-9-10-18-30(16-8-6-4-2)20-12-14-28-22(25)26/h5-8H,3-4,9-20H2,1-2H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyFNRVYFTZLIDZFY-UHFFFAOYSA-N
MW422.67 g/mol
LogP1.84
Rot. Bonds19

About 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine

1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine (PubChem CID 176535576) has the molecular formula C22H46N8 and a molecular weight of 422.67 g/mol. Its IUPAC name is 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
PubChem CID176535576
Molecular FormulaC22H46N8
Molecular Weight422.67 g/mol
Exact Mass422.38
IUPAC Name1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCN(CC=CCC)CCCCN(CC=CCC)CCCN=C(N)N
InChIInChI=1S/C22H46N8/c1-3-5-7-15-29(19-11-13-27-21(23)24)17-9-10-18-30(16-8-6-4-2)20-12-14-28-22(25)26/h5-8H,3-4,9-20H2,1-2H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyFNRVYFTZLIDZFY-UHFFFAOYSA-N
XLogP1.84
TPSA132.78 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 51.84
H-Bond Donors ≤ 55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine?
The IUPAC name of 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine (CID 176535576) is 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine.
What is the SMILES notation for 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine?
The canonical SMILES for 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine is [H]/N=C(\N)NCCCN(CC=CCC)CCCCN(CC=CCC)CCCN=C(N)N.
What is the InChIKey of 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine?
The InChIKey is FNRVYFTZLIDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N8/c1-3-5-7-15-29(19-11-13-27-21(23)24)17-9-10-18-30(16-8-6-4-2)20-12-14-28-22(25)26/h5-8H,3-4,9-20H2,1-2H3,(H4,23,24,27)(H4,25,26,28).
What are the key properties of 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine?
1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine has a molecular weight of 422.67 g/mol, XLogP of 1.84, 19 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine is sourced from PubChem (CID 176535576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).