2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide

C13H31N5O+2 — CID 20689028

IUPAC2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide
SMILESCC(C)[N+]1(N)CC[N+](C)(CC(=O)NCCCN)CC1
InChIInChI=1S/C13H30N5O/c1-12(2)18(15)9-7-17(3,8-10-18)11-13(19)16-6-4-5-14/h12H,4-11,14-15H2,1-3H3/q+1/p+1
InChIKeySOEZQCKZHVCICA-UHFFFAOYSA-O
MW273.43 g/mol
LogP-0.99
Rot. Bonds6

About 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide

2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide (PubChem CID 20689028) has the molecular formula C13H31N5O+2 and a molecular weight of 273.43 g/mol. Its IUPAC name is 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide
PubChem CID20689028
Molecular FormulaC13H31N5O+2
Molecular Weight273.43 g/mol
Exact Mass273.25
IUPAC Name2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide
SMILESCC(C)[N+]1(N)CC[N+](C)(CC(=O)NCCCN)CC1
InChIInChI=1S/C13H30N5O/c1-12(2)18(15)9-7-17(3,8-10-18)11-13(19)16-6-4-5-14/h12H,4-11,14-15H2,1-3H3/q+1/p+1
InChIKeySOEZQCKZHVCICA-UHFFFAOYSA-O
XLogP-0.99
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide?
The IUPAC name of 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide (CID 20689028) is 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide.
What is the SMILES notation for 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide?
The canonical SMILES for 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide is CC(C)[N+]1(N)CC[N+](C)(CC(=O)NCCCN)CC1.
What is the InChIKey of 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide?
The InChIKey is SOEZQCKZHVCICA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H30N5O/c1-12(2)18(15)9-7-17(3,8-10-18)11-13(19)16-6-4-5-14/h12H,4-11,14-15H2,1-3H3/q+1/p+1.
What are the key properties of 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide?
2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide has a molecular weight of 273.43 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)-N-(3-aminopropyl)acetamide is sourced from PubChem (CID 20689028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).