[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium

C8H22N7O2+ — CID 6334562

IUPAC[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium
SMILESNCCNCC(N)CCC/N=C(\N)N[N+](=O)O
InChIInChI=1S/C8H22N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H,16,17)(H3,11,13,14)/q+1
InChIKeyHZXZKGVMNSDTOG-UHFFFAOYSA-N
MW248.31 g/mol
LogP-2.37
Rot. Bonds9

About [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium

[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium (PubChem CID 6334562) has the molecular formula C8H22N7O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium.

Molecular Properties

Compound Name[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium
PubChem CID6334562
Molecular FormulaC8H22N7O2+
Molecular Weight248.31 g/mol
Exact Mass248.18
IUPAC Name[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium
SMILESNCCNCC(N)CCC/N=C(\N)N[N+](=O)O
InChIInChI=1S/C8H22N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H,16,17)(H3,11,13,14)/q+1
InChIKeyHZXZKGVMNSDTOG-UHFFFAOYSA-N
XLogP-2.37
TPSA154.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.31
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
CID 24986807
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
[[N'-[3-(diethylamino)propyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 6332029
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229
1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid
CID 135440035
2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
CID 44570841
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
2-(3-aminopropyl)-1-[N'-(3-aminopropyl)carbamimidoyl]guanidine
CID 150669227
2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine
CID 89221233

Frequently Asked Questions

What is the IUPAC name of [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium?
The IUPAC name of [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium (CID 6334562) is [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium.
What is the SMILES notation for [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium?
The canonical SMILES for [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium is NCCNCC(N)CCC/N=C(\N)N[N+](=O)O.
What is the InChIKey of [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium?
The InChIKey is HZXZKGVMNSDTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H,16,17)(H3,11,13,14)/q+1.
What are the key properties of [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium?
[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium has a molecular weight of 248.31 g/mol, XLogP of -2.37, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium is sourced from PubChem (CID 6334562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).