1,1-bis(8-carbamimidamidooctyl)guanidine

C19H43N9 — CID 176524141

IUPAC1,1-bis(8-carbamimidamidooctyl)guanidine
SMILES[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/[H])/C(N)=N/[H]
InChIInChI=1S/C19H43N9/c20-17(21)26-13-9-5-1-3-7-11-15-28(19(24)25)16-12-8-4-2-6-10-14-27-18(22)23/h1-16H2,(H3,24,25)(H4,20,21,26)(H4,22,23,27)
InChIKeyHHILOXKTRBXPNQ-UHFFFAOYSA-N
MW397.62 g/mol
LogP1.83
Rot. Bonds18

About 1,1-bis(8-carbamimidamidooctyl)guanidine

1,1-bis(8-carbamimidamidooctyl)guanidine (PubChem CID 176524141) has the molecular formula C19H43N9 and a molecular weight of 397.62 g/mol. Its IUPAC name is 1,1-bis(8-carbamimidamidooctyl)guanidine.

Molecular Properties

Compound Name1,1-bis(8-carbamimidamidooctyl)guanidine
PubChem CID176524141
Molecular FormulaC19H43N9
Molecular Weight397.62 g/mol
Exact Mass397.36
IUPAC Name1,1-bis(8-carbamimidamidooctyl)guanidine
SMILES[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/[H])/C(N)=N/[H]
InChIInChI=1S/C19H43N9/c20-17(21)26-13-9-5-1-3-7-11-15-28(19(24)25)16-12-8-4-2-6-10-14-27-18(22)23/h1-16H2,(H3,24,25)(H4,20,21,26)(H4,22,23,27)
InChIKeyHHILOXKTRBXPNQ-UHFFFAOYSA-N
XLogP1.83
TPSA176.91 Ų
H-Bond Donors8
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.62
LogP ≤ 51.83
H-Bond Donors ≤ 58
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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(8-carbamimidamidooctyl)guanidine?
The IUPAC name of 1,1-bis(8-carbamimidamidooctyl)guanidine (CID 176524141) is 1,1-bis(8-carbamimidamidooctyl)guanidine.
What is the SMILES notation for 1,1-bis(8-carbamimidamidooctyl)guanidine?
The canonical SMILES for 1,1-bis(8-carbamimidamidooctyl)guanidine is [H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/[H])/C(N)=N/[H].
What is the InChIKey of 1,1-bis(8-carbamimidamidooctyl)guanidine?
The InChIKey is HHILOXKTRBXPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H43N9/c20-17(21)26-13-9-5-1-3-7-11-15-28(19(24)25)16-12-8-4-2-6-10-14-27-18(22)23/h1-16H2,(H3,24,25)(H4,20,21,26)(H4,22,23,27).
What are the key properties of 1,1-bis(8-carbamimidamidooctyl)guanidine?
1,1-bis(8-carbamimidamidooctyl)guanidine has a molecular weight of 397.62 g/mol, XLogP of 1.83, 18 rotatable bonds, 8 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(8-carbamimidamidooctyl)guanidine is sourced from PubChem (CID 176524141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).