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

C17H40ClN4O+ — CID 123529732

IUPAC[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N.Cl
InChIInChI=1S/C17H38N4O.ClH/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);1H/p+1
InChIKeyIEUHJOUXOCXEED-UHFFFAOYSA-O
MW351.99 g/mol
LogP1.64
Rot. Bonds12

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

[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride (PubChem CID 123529732) has the molecular formula C17H40ClN4O+ and a molecular weight of 351.99 g/mol. Its IUPAC name is [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride.

Molecular Properties

Compound Name[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
PubChem CID123529732
Molecular FormulaC17H40ClN4O+
Molecular Weight351.99 g/mol
Exact Mass351.29
IUPAC Name[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N.Cl
InChIInChI=1S/C17H38N4O.ClH/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);1H/p+1
InChIKeyIEUHJOUXOCXEED-UHFFFAOYSA-O
XLogP1.64
TPSA97.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.99
LogP ≤ 51.64
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

(2S)-2,6-diamino-N-[2-(9-octyloctadecan-9-ylamino)ethyl]hexanamide
CID 22885302
[(2,8-Diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium
CID 58264354
(2S)-2,6-diamino-N-[2-(decylamino)-2-octyldecyl]hexanamide
CID 88172901
2-(1-Aminoethylamino)-2-ethyloctadecanamide
CID 88483821
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride
CID 123840656
Trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
CID 156697936
Trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
CID 156697938
2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264355
Trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium
CID 156697937
Trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium
CID 156697939
2-[(2,8-Diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
CID 160716327

Frequently Asked Questions

What is the IUPAC name of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The IUPAC name of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride (CID 123529732) is [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride.
What is the SMILES notation for [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The canonical SMILES for [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride is CCC(C)(CC)[NH2+]CNC(=O)C(C)(N)CCCCCC(C)N.Cl.
What is the InChIKey of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The InChIKey is IEUHJOUXOCXEED-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N4O.ClH/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);1H/p+1.
What are the key properties of [(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride has a molecular weight of 351.99 g/mol, XLogP of 1.64, 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;hydrochloride is sourced from PubChem (CID 123529732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).