1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide

C10H26Br3N5 — CID 67905792

IUPAC1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)N(N)CCCN1CCC(C)CC1
InChIInChI=1S/C10H23N5.3BrH/c1-9-3-7-14(8-4-9)5-2-6-15(13)10(11)12;;;/h9H,2-8,13H2,1H3,(H3,11,12);3*1H
InChIKeyMSZWCDWCPUBOPM-UHFFFAOYSA-N
MW456.07 g/mol
LogP1.91
Rot. Bonds4

About 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide

1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide (PubChem CID 67905792) has the molecular formula C10H26Br3N5 and a molecular weight of 456.07 g/mol. Its IUPAC name is 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide.

Molecular Properties

Compound Name1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide
PubChem CID67905792
Molecular FormulaC10H26Br3N5
Molecular Weight456.07 g/mol
Exact Mass452.97
IUPAC Name1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)N(N)CCCN1CCC(C)CC1
InChIInChI=1S/C10H23N5.3BrH/c1-9-3-7-14(8-4-9)5-2-6-15(13)10(11)12;;;/h9H,2-8,13H2,1H3,(H3,11,12);3*1H
InChIKeyMSZWCDWCPUBOPM-UHFFFAOYSA-N
XLogP1.91
TPSA82.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.07
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide?
The IUPAC name of 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide (CID 67905792) is 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide.
What is the SMILES notation for 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide?
The canonical SMILES for 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide is Br.Br.Br.[H]/N=C(\N)N(N)CCCN1CCC(C)CC1.
What is the InChIKey of 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide?
The InChIKey is MSZWCDWCPUBOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N5.3BrH/c1-9-3-7-14(8-4-9)5-2-6-15(13)10(11)12;;;/h9H,2-8,13H2,1H3,(H3,11,12);3*1H.
What are the key properties of 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide?
1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide has a molecular weight of 456.07 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide is sourced from PubChem (CID 67905792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).