2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide

C20H42N6O3 — CID 135364274

IUPAC2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
SMILESCCCCCCCN(CCCCCCC)C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C20H42N6O3/c1-3-5-7-9-11-16-25(17-12-10-8-6-4-2)19(27)18(21)14-13-15-23-20(22)24-26(28)29/h18H,3-17,21H2,1-2H3,(H3,22,23,24)
InChIKeyGQBGQJUCINWVET-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.96
Rot. Bonds18

About 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide

2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide (PubChem CID 135364274) has the molecular formula C20H42N6O3 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide.

Molecular Properties

Compound Name2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
PubChem CID135364274
Molecular FormulaC20H42N6O3
Molecular Weight414.60 g/mol
Exact Mass414.33
IUPAC Name2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
SMILESCCCCCCCN(CCCCCCC)C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C20H42N6O3/c1-3-5-7-9-11-16-25(17-12-10-8-6-4-2)19(27)18(21)14-13-15-23-20(22)24-26(28)29/h18H,3-17,21H2,1-2H3,(H3,22,23,24)
InChIKeyGQBGQJUCINWVET-UHFFFAOYSA-N
XLogP2.96
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
CID 135364085
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
CID 161021752
(2R)-2-amino-N,N-dipentylpentanamide
CID 93372351
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide?
The IUPAC name of 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide (CID 135364274) is 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide.
What is the SMILES notation for 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide?
The canonical SMILES for 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide is CCCCCCCN(CCCCCCC)C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide?
The InChIKey is GQBGQJUCINWVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6O3/c1-3-5-7-9-11-16-25(17-12-10-8-6-4-2)19(27)18(21)14-13-15-23-20(22)24-26(28)29/h18H,3-17,21H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide?
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide has a molecular weight of 414.60 g/mol, XLogP of 2.96, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide is sourced from PubChem (CID 135364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).