5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide

C32H66N6O3 — CID 135364085

IUPAC5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
SMILESCCCCCCCCCCCCNC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])N(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H66N6O3/c1-4-7-10-13-14-15-16-17-18-21-26-34-31(39)30(25-24-27-35-32(33)36-38(40)41)37(28-22-19-11-8-5-2)29-23-20-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,39)(H3,33,35,36)
InChIKeyBTHRYJVNVKDPIU-UHFFFAOYSA-N
MW582.92 g/mol
LogP7.51
Rot. Bonds30

About 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide

5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide (PubChem CID 135364085) has the molecular formula C32H66N6O3 and a molecular weight of 582.92 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide.

Molecular Properties

Compound Name5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
PubChem CID135364085
Molecular FormulaC32H66N6O3
Molecular Weight582.92 g/mol
Exact Mass582.52
IUPAC Name5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
SMILESCCCCCCCCCCCCNC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])N(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H66N6O3/c1-4-7-10-13-14-15-16-17-18-21-26-34-31(39)30(25-24-27-35-32(33)36-38(40)41)37(28-22-19-11-8-5-2)29-23-20-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,39)(H3,33,35,36)
InChIKeyBTHRYJVNVKDPIU-UHFFFAOYSA-N
XLogP7.51
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 57.51
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

5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
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
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
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide?
The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide (CID 135364085) is 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide.
What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide?
The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide is CCCCCCCCCCCCNC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])N(CCCCCCC)CCCCCCC.
What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide?
The InChIKey is BTHRYJVNVKDPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N6O3/c1-4-7-10-13-14-15-16-17-18-21-26-34-31(39)30(25-24-27-35-32(33)36-38(40)41)37(28-22-19-11-8-5-2)29-23-20-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,39)(H3,33,35,36).
What are the key properties of 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide?
5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide has a molecular weight of 582.92 g/mol, XLogP of 7.51, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide is sourced from PubChem (CID 135364085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).