1-iodo-1,4-diazepan-4-ium

C5H12IN2+ — CID 145012539

IUPAC1-iodo-1,4-diazepan-4-ium
SMILESIN1CCC[NH2+]CC1
InChIInChI=1S/C5H11IN2/c6-8-4-1-2-7-3-5-8/h7H,1-5H2/p+1
InChIKeyLCJCPKCRRKBYRK-UHFFFAOYSA-O
MW227.07 g/mol
LogP-0.39
Rot. Bonds

About 1-iodo-1,4-diazepan-4-ium

1-iodo-1,4-diazepan-4-ium (PubChem CID 145012539) has the molecular formula C5H12IN2+ and a molecular weight of 227.07 g/mol. Its IUPAC name is 1-iodo-1,4-diazepan-4-ium.

Molecular Properties

Compound Name1-iodo-1,4-diazepan-4-ium
PubChem CID145012539
Molecular FormulaC5H12IN2+
Molecular Weight227.07 g/mol
Exact Mass227.00
IUPAC Name1-iodo-1,4-diazepan-4-ium
SMILESIN1CCC[NH2+]CC1
InChIInChI=1S/C5H11IN2/c6-8-4-1-2-7-3-5-8/h7H,1-5H2/p+1
InChIKeyLCJCPKCRRKBYRK-UHFFFAOYSA-O
XLogP-0.39
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1,3-propanediamine
CID 26091
Hexahydro-1,4-diazepine
CID 68163
1-Methylhomopiperazine
CID 228349
1,4-Diazepan-6-amine
CID 34178635
6-Methyl-1,4-diazepane
CID 522925
1-Ethyl-1,4-diazepane
CID 7577538
1-Propyl-1,4-diazepane
CID 12261797
6,6-Dimethyl-1,4-diazepane
CID 12438051
2-Methyl-1,4-diazepane
CID 21646180
1-(2-Fluoroethyl)-1,4-diazepane
CID 22281318
6-Amino-6-methylperhydro-1,4-diazepine
CID 18436453
6,6-Difluoro-1,4-diazepane
CID 12008325

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1,4-diazepan-4-ium?
The IUPAC name of 1-iodo-1,4-diazepan-4-ium (CID 145012539) is 1-iodo-1,4-diazepan-4-ium.
What is the SMILES notation for 1-iodo-1,4-diazepan-4-ium?
The canonical SMILES for 1-iodo-1,4-diazepan-4-ium is IN1CCC[NH2+]CC1.
What is the InChIKey of 1-iodo-1,4-diazepan-4-ium?
The InChIKey is LCJCPKCRRKBYRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11IN2/c6-8-4-1-2-7-3-5-8/h7H,1-5H2/p+1.
What are the key properties of 1-iodo-1,4-diazepan-4-ium?
1-iodo-1,4-diazepan-4-ium has a molecular weight of 227.07 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1,4-diazepan-4-ium is sourced from PubChem (CID 145012539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).