N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide

C32H64N6O4 — CID 135364205

IUPACN-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCC
InChIInChI=1S/C32H64N6O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(39)36-29(25-24-28-35-32(33)37-38(41)42)31(40)34-27-23-21-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,34,40)(H,36,39)(H3,33,35,37)
InChIKeySWULYLOQEUDRNN-UHFFFAOYSA-N
MW596.90 g/mol
LogP7.09
Rot. Bonds30

About N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide

N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide (PubChem CID 135364205) has the molecular formula C32H64N6O4 and a molecular weight of 596.90 g/mol. Its IUPAC name is N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
PubChem CID135364205
Molecular FormulaC32H64N6O4
Molecular Weight596.90 g/mol
Exact Mass596.50
IUPAC NameN-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCC
InChIInChI=1S/C32H64N6O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(39)36-29(25-24-28-35-32(33)37-38(41)42)31(40)34-27-23-21-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,34,40)(H,36,39)(H3,33,35,37)
InChIKeySWULYLOQEUDRNN-UHFFFAOYSA-N
XLogP7.09
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 57.09
H-Bond Donors ≤ 54
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

N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774

Frequently Asked Questions

What is the IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide (CID 135364205) is N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide.
What is the SMILES notation for N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The canonical SMILES for N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCC.
What is the InChIKey of N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
The InChIKey is SWULYLOQEUDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N6O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(39)36-29(25-24-28-35-32(33)37-38(41)42)31(40)34-27-23-21-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,34,40)(H,36,39)(H3,33,35,37).
What are the key properties of N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide?
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide has a molecular weight of 596.90 g/mol, XLogP of 7.09, 30 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide is sourced from PubChem (CID 135364205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).