2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride

C18H40Cl2N6O — CID 161138817

IUPAC2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride
SMILESCl.[Cl-].[H]/N=C(\N)CCCCCC(C)(/N=C(\C)N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C18H38N6O.2ClH/c1-6-24(5,7-2)14-13-22-17(25)18(4,23-15(3)19)12-10-8-9-11-16(20)21;;/h6-14H2,1-5H3,(H5-,19,20,21,22,23,25);2*1H
InChIKeySYBOSVWDSJIVDL-UHFFFAOYSA-N
MW427.47 g/mol
LogP-0.96
Rot. Bonds13

About 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride

2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride (PubChem CID 161138817) has the molecular formula C18H40Cl2N6O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride
PubChem CID161138817
Molecular FormulaC18H40Cl2N6O
Molecular Weight427.47 g/mol
Exact Mass426.26
IUPAC Name2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride
SMILESCl.[Cl-].[H]/N=C(\N)CCCCCC(C)(/N=C(\C)N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C18H38N6O.2ClH/c1-6-24(5,7-2)14-13-22-17(25)18(4,23-15(3)19)12-10-8-9-11-16(20)21;;/h6-14H2,1-5H3,(H5-,19,20,21,22,23,25);2*1H
InChIKeySYBOSVWDSJIVDL-UHFFFAOYSA-N
XLogP-0.96
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride with MolForge

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Related Compounds

2-amino-N-[5-[[2-amino-6-(1-aminoethylideneamino)-2-methylhexanoyl]amino]pentyl]-6-(1-aminoethylideneamino)-2-methylhexanamide;tetrahydrochloride
CID 9830412
2-[[2-Amino-6-(diaminomethylideneamino)-2-methylhexanoyl]amino]ethyl-methyl-dioctadecylazanium
CID 44519011
2-[(2,8-Diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium
CID 58262499
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium
CID 58262500
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-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride
CID 67741533
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-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 123367759
2-[(2-Amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium;hydrochloride
CID 123721188

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride?
The IUPAC name of 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride (CID 161138817) is 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride?
The canonical SMILES for 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride is Cl.[Cl-].[H]/N=C(\N)CCCCCC(C)(/N=C(\C)N)C(=O)NCC[N+](C)(CC)CC.
What is the InChIKey of 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride?
The InChIKey is SYBOSVWDSJIVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6O.2ClH/c1-6-24(5,7-2)14-13-22-17(25)18(4,23-15(3)19)12-10-8-9-11-16(20)21;;/h6-14H2,1-5H3,(H5-,19,20,21,22,23,25);2*1H.
What are the key properties of 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride?
2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride has a molecular weight of 427.47 g/mol, XLogP of -0.96, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;chloride;hydrochloride is sourced from PubChem (CID 161138817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).