2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate

C14H30F3N7O8 — CID 24986807

IUPAC2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
SMILESCC(=O)OF.CC(=O)OF.CC(=O)OF.NCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C8H21N7O2.3C2H3FO2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*1-2(4)5-3/h7,12H,1-6,9-10H2,(H3,11,13,14);3*1H3/t7-;;;/m0.../s1
InChIKeyANQLYQCOJHGGPJ-QTPLPEIMSA-N
MW481.43 g/mol
LogP-0.96
Rot. Bonds9

About 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate

2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate (PubChem CID 24986807) has the molecular formula C14H30F3N7O8 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
PubChem CID24986807
Molecular FormulaC14H30F3N7O8
Molecular Weight481.43 g/mol
Exact Mass481.21
IUPAC Name2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
SMILESCC(=O)OF.CC(=O)OF.CC(=O)OF.NCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C8H21N7O2.3C2H3FO2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*1-2(4)5-3/h7,12H,1-6,9-10H2,(H3,11,13,14);3*1H3/t7-;;;/m0.../s1
InChIKeyANQLYQCOJHGGPJ-QTPLPEIMSA-N
XLogP-0.96
TPSA236.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 6334562
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate?
The IUPAC name of 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate (CID 24986807) is 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate.
What is the SMILES notation for 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate?
The canonical SMILES for 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate is CC(=O)OF.CC(=O)OF.CC(=O)OF.NCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate?
The InChIKey is ANQLYQCOJHGGPJ-QTPLPEIMSA-N. The full InChI is InChI=1S/C8H21N7O2.3C2H3FO2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*1-2(4)5-3/h7,12H,1-6,9-10H2,(H3,11,13,14);3*1H3/t7-;;;/m0.../s1.
What are the key properties of 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate?
2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate has a molecular weight of 481.43 g/mol, XLogP of -0.96, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate is sourced from PubChem (CID 24986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).