(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide

C14H29N5O3 — CID 160510004

IUPAC(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide
SMILESCCCCCCNC(=O)[C@@H](N)CCCC/N=C(/N)C[N+](=O)[O-]
InChIInChI=1S/C14H29N5O3/c1-2-3-4-6-10-18-14(20)12(15)8-5-7-9-17-13(16)11-19(21)22/h12H,2-11,15H2,1H3,(H2,16,17)(H,18,20)/t12-/m0/s1
InChIKeyQSXPEUUJEGTYRY-LBPRGKRZSA-N
MW315.42 g/mol
LogP0.81
Rot. Bonds13

About (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide

(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide (PubChem CID 160510004) has the molecular formula C14H29N5O3 and a molecular weight of 315.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide.

Molecular Properties

Compound Name(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide
PubChem CID160510004
Molecular FormulaC14H29N5O3
Molecular Weight315.42 g/mol
Exact Mass315.23
IUPAC Name(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide
SMILESCCCCCCNC(=O)[C@@H](N)CCCC/N=C(/N)C[N+](=O)[O-]
InChIInChI=1S/C14H29N5O3/c1-2-3-4-6-10-18-14(20)12(15)8-5-7-9-17-13(16)11-19(21)22/h12H,2-11,15H2,1H3,(H2,16,17)(H,18,20)/t12-/m0/s1
InChIKeyQSXPEUUJEGTYRY-LBPRGKRZSA-N
XLogP0.81
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.81
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-5-[(1-amino-2-nitroethylidene)amino]pentanamide
CID 173187265
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
[5-amino-6-oxo-6-(propylamino)hexyl]carbamic acid
CID 57250852
(2R)-2-amino-N-(5,5-dimethylhexyl)heptanamide
CID 90320269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide?
The IUPAC name of (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide (CID 160510004) is (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide.
What is the SMILES notation for (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide?
The canonical SMILES for (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide is CCCCCCNC(=O)[C@@H](N)CCCC/N=C(/N)C[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide?
The InChIKey is QSXPEUUJEGTYRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29N5O3/c1-2-3-4-6-10-18-14(20)12(15)8-5-7-9-17-13(16)11-19(21)22/h12H,2-11,15H2,1H3,(H2,16,17)(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide?
(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide has a molecular weight of 315.42 g/mol, XLogP of 0.81, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide is sourced from PubChem (CID 160510004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).