1-carbamimidoylpiperazin-1-ium-1-carboxamide

C6H14N5O+ — CID 69030693

IUPAC1-carbamimidoylpiperazin-1-ium-1-carboxamide
SMILES[H]/N=C(\N)[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C6H13N5O/c7-5(8)11(6(9)12)3-1-10-2-4-11/h10H,1-4H2,(H4-,7,8,9,12)/p+1
InChIKeyLDYDCRZMGIGDGU-UHFFFAOYSA-O
MW172.21 g/mol
LogP-1.62
Rot. Bonds

About 1-carbamimidoylpiperazin-1-ium-1-carboxamide

1-carbamimidoylpiperazin-1-ium-1-carboxamide (PubChem CID 69030693) has the molecular formula C6H14N5O+ and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-carbamimidoylpiperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-carbamimidoylpiperazin-1-ium-1-carboxamide
PubChem CID69030693
Molecular FormulaC6H14N5O+
Molecular Weight172.21 g/mol
Exact Mass172.12
IUPAC Name1-carbamimidoylpiperazin-1-ium-1-carboxamide
SMILES[H]/N=C(\N)[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C6H13N5O/c7-5(8)11(6(9)12)3-1-10-2-4-11/h10H,1-4H2,(H4-,7,8,9,12)/p+1
InChIKeyLDYDCRZMGIGDGU-UHFFFAOYSA-O
XLogP-1.62
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoylpiperazin-1-ium-1-carboxamide?
The IUPAC name of 1-carbamimidoylpiperazin-1-ium-1-carboxamide (CID 69030693) is 1-carbamimidoylpiperazin-1-ium-1-carboxamide.
What is the SMILES notation for 1-carbamimidoylpiperazin-1-ium-1-carboxamide?
The canonical SMILES for 1-carbamimidoylpiperazin-1-ium-1-carboxamide is [H]/N=C(\N)[N+]1(C(N)=O)CCNCC1.
What is the InChIKey of 1-carbamimidoylpiperazin-1-ium-1-carboxamide?
The InChIKey is LDYDCRZMGIGDGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13N5O/c7-5(8)11(6(9)12)3-1-10-2-4-11/h10H,1-4H2,(H4-,7,8,9,12)/p+1.
What are the key properties of 1-carbamimidoylpiperazin-1-ium-1-carboxamide?
1-carbamimidoylpiperazin-1-ium-1-carboxamide has a molecular weight of 172.21 g/mol, XLogP of -1.62, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoylpiperazin-1-ium-1-carboxamide is sourced from PubChem (CID 69030693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).