5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane

C12H28N6O3 — CID 22928527

IUPAC5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
SMILESCC(C)C(C)C.NC(=O)C(CCCN=C(N)N)N[N+](=O)[O-]
InChIInChI=1S/C6H14N6O3.C6H14/c7-5(13)4(11-12(14)15)2-1-3-10-6(8)9;1-5(2)6(3)4/h4,11H,1-3H2,(H2,7,13)(H4,8,9,10);5-6H,1-4H3
InChIKeyHICKVAIGTOBBDS-UHFFFAOYSA-N
MW304.40 g/mol
LogP-0.03
Rot. Bonds8

About 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane

5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane (PubChem CID 22928527) has the molecular formula C12H28N6O3 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
PubChem CID22928527
Molecular FormulaC12H28N6O3
Molecular Weight304.40 g/mol
Exact Mass304.22
IUPAC Name5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
SMILESCC(C)C(C)C.NC(=O)C(CCCN=C(N)N)N[N+](=O)[O-]
InChIInChI=1S/C6H14N6O3.C6H14/c7-5(13)4(11-12(14)15)2-1-3-10-6(8)9;1-5(2)6(3)4/h4,11H,1-3H2,(H2,7,13)(H4,8,9,10);5-6H,1-4H3
InChIKeyHICKVAIGTOBBDS-UHFFFAOYSA-N
XLogP-0.03
TPSA162.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
CID 18601581
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
CID 54298748
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane?
The IUPAC name of 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane (CID 22928527) is 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane?
The canonical SMILES for 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane is CC(C)C(C)C.NC(=O)C(CCCN=C(N)N)N[N+](=O)[O-].
What is the InChIKey of 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane?
The InChIKey is HICKVAIGTOBBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N6O3.C6H14/c7-5(13)4(11-12(14)15)2-1-3-10-6(8)9;1-5(2)6(3)4/h4,11H,1-3H2,(H2,7,13)(H4,8,9,10);5-6H,1-4H3.
What are the key properties of 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane?
5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane has a molecular weight of 304.40 g/mol, XLogP of -0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane is sourced from PubChem (CID 22928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).