[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium

C17H39N4O+ — CID 58264354

IUPAC[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22)/p+1
InChIKeyVATJPDXJDIZPLZ-UHFFFAOYSA-O
MW315.53 g/mol
LogP1.22
Rot. Bonds12

About [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium

[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium (PubChem CID 58264354) has the molecular formula C17H39N4O+ and a molecular weight of 315.53 g/mol. Its IUPAC name is [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium.

Molecular Properties

Compound Name[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium
PubChem CID58264354
Molecular FormulaC17H39N4O+
Molecular Weight315.53 g/mol
Exact Mass315.31
IUPAC Name[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22)/p+1
InChIKeyVATJPDXJDIZPLZ-UHFFFAOYSA-O
XLogP1.22
TPSA97.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(Cycloundecylcarbonyl)-3-cycloundecylurea
CID 129807549
1-[[2-(Dimethylamino)ethyl-methylamino]methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 20798949
(2S)-2,6-diamino-N-[2-(9-octyloctadecan-9-ylamino)ethyl]hexanamide
CID 22885302
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264356
5-Methyl-3-[(nonan-2-ylamino)methyl]-5-nonylimidazolidine-2,4-dione
CID 70594895
(6R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-6-[(4S,5R)-5-ethyl-2-oxoimidazolidin-4-yl]heptanamide
CID 70990408
(2S)-2,6-diamino-N-[2-(decylamino)-2-octyldecyl]hexanamide
CID 88172901
2-(1-Aminoethylamino)-2-ethyloctadecanamide
CID 88483821
N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide
CID 89226566
N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide
CID 123400974
[(2,8-Diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
CID 123529732
(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide
CID 130469170

Frequently Asked Questions

What is the IUPAC name of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium?
The IUPAC name of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium (CID 58264354) is [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium.
What is the SMILES notation for [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium?
The canonical SMILES for [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium is CCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N.
What is the InChIKey of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium?
The InChIKey is VATJPDXJDIZPLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22)/p+1.
What are the key properties of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium?
[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium has a molecular weight of 315.53 g/mol, XLogP of 1.22, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium is sourced from PubChem (CID 58264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).