2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride

C17H38ClN4O+ — CID 123721188

IUPAC2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C17H36N4O.ClH/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18;/h18H,6-14,19H2,1-5H3;1H/p+1/b18-15+;
InChIKeyUEQFXIPEPCPGJA-FLNCGGNMSA-O
MW349.97 g/mol
LogP2.72
Rot. Bonds12

About 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride

2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride (PubChem CID 123721188) has the molecular formula C17H38ClN4O+ and a molecular weight of 349.97 g/mol. Its IUPAC name is 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride.

Molecular Properties

Compound Name2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride
PubChem CID123721188
Molecular FormulaC17H38ClN4O+
Molecular Weight349.97 g/mol
Exact Mass349.27
IUPAC Name2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C17H36N4O.ClH/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18;/h18H,6-14,19H2,1-5H3;1H/p+1/b18-15+;
InChIKeyUEQFXIPEPCPGJA-FLNCGGNMSA-O
XLogP2.72
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.97
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,8-Diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium
CID 58262499
2-[(2-Amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
CID 58262501
2-[[8-Amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium
CID 58262503
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium
CID 58264357
N-[2-[[3-(2-aminoethylamino)-3-methylbutyl]amino]-2-methylpropyl]-4-imino-5-methylhexanamide
CID 90699694
2-[(2,8-Diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;dihydrochloride
CID 123161262
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 123237936
2-[[8-Amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 124035463
4-isostearamidoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 131712802
2-[(2,8-Diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride
CID 157207665
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;chloride;pentahydrochloride
CID 160716326
2-[[8-Amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride
CID 161138817

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride?
The IUPAC name of 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride (CID 123721188) is 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride.
What is the SMILES notation for 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride?
The canonical SMILES for 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride is Cl.[H]/N=C(\C)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC.
What is the InChIKey of 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride?
The InChIKey is UEQFXIPEPCPGJA-FLNCGGNMSA-O. The full InChI is InChI=1S/C17H36N4O.ClH/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18;/h18H,6-14,19H2,1-5H3;1H/p+1/b18-15+;.
What are the key properties of 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride?
2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride has a molecular weight of 349.97 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride is sourced from PubChem (CID 123721188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).