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

C18H40N8 — CID 176526422

IUPAC1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCN(CC=CCC)CCCCN(C)CCCN=C(N)N
InChIInChI=1S/C18H40N8/c1-3-4-5-14-26(16-9-11-24-18(21)22)15-7-6-12-25(2)13-8-10-23-17(19)20/h4-5H,3,6-16H2,1-2H3,(H4,19,20,23)(H4,21,22,24)
InChIKeyREWWELFMBXTYPL-UHFFFAOYSA-N
MW368.57 g/mol
LogP0.50
Rot. Bonds16

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

1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine (PubChem CID 176526422) has the molecular formula C18H40N8 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
PubChem CID176526422
Molecular FormulaC18H40N8
Molecular Weight368.57 g/mol
Exact Mass368.34
IUPAC Name1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCN(CC=CCC)CCCCN(C)CCCN=C(N)N
InChIInChI=1S/C18H40N8/c1-3-4-5-14-26(16-9-11-24-18(21)22)15-7-6-12-25(2)13-8-10-23-17(19)20/h4-5H,3,6-16H2,1-2H3,(H4,19,20,23)(H4,21,22,24)
InChIKeyREWWELFMBXTYPL-UHFFFAOYSA-N
XLogP0.50
TPSA132.78 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 50.50
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-methylamino]butyl-pent-2-enylamino]propyl]guanidine?
The IUPAC name of 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine (CID 176526422) is 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine.
What is the SMILES notation for 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine?
The canonical SMILES for 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine is [H]/N=C(\N)NCCCN(CC=CCC)CCCCN(C)CCCN=C(N)N.
What is the InChIKey of 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine?
The InChIKey is REWWELFMBXTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N8/c1-3-4-5-14-26(16-9-11-24-18(21)22)15-7-6-12-25(2)13-8-10-23-17(19)20/h4-5H,3,6-16H2,1-2H3,(H4,19,20,23)(H4,21,22,24).
What are the key properties of 1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine?
1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine has a molecular weight of 368.57 g/mol, XLogP of 0.50, 16 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-methylamino]butyl-pent-2-enylamino]propyl]guanidine is sourced from PubChem (CID 176526422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).