2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride

C16H38Cl2N5O+ — CID 157302484

IUPAC2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
SMILESCC[N+](C)(CC)CCNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl.Cl
InChIInChI=1S/C16H35N5O.2ClH/c1-6-21(5,7-2)13-12-19-15(22)16(4,20-14(3)18)10-8-9-11-17;;/h6-13,17H2,1-5H3,(H2-,18,19,20,22);2*1H/p+1
InChIKeyVPRBOTRMHIGBQB-UHFFFAOYSA-O
MW387.42 g/mol
LogP1.70
Rot. Bonds11

About 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride

2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride (PubChem CID 157302484) has the molecular formula C16H38Cl2N5O+ and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride.

Molecular Properties

Compound Name2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
PubChem CID157302484
Molecular FormulaC16H38Cl2N5O+
Molecular Weight387.42 g/mol
Exact Mass386.24
IUPAC Name2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
SMILESCC[N+](C)(CC)CCNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl.Cl
InChIInChI=1S/C16H35N5O.2ClH/c1-6-21(5,7-2)13-12-19-15(22)16(4,20-14(3)18)10-8-9-11-17;;/h6-13,17H2,1-5H3,(H2-,18,19,20,22);2*1H/p+1
InChIKeyVPRBOTRMHIGBQB-UHFFFAOYSA-O
XLogP1.70
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.70
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(1-aminoethylideneamino)-N-[4-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]-2-methylhexanoyl]amino]butyl]-2-methylhexanamide;tetrahydrochloride
CID 9809158
2-amino-6-(1-aminoethylideneamino)-N-[4-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]-2-methylhexanoyl]amino]butyl]-2-methylhexanamide
CID 9809159
N'-[4-[5-[4-(1-aminoethylideneamino)butyl]-6-oxo-2,5-dihydro-1H-pyrazin-2-yl]butyl]ethanimidamide;trihydrochloride
CID 9824082
2-amino-N-[5-[[2-amino-6-(1-aminoethylideneamino)-2-methylhexanoyl]amino]pentyl]-6-(1-aminoethylideneamino)-2-methylhexanamide;tetrahydrochloride
CID 9830412
2-amino-N-[5-[[2-amino-6-(1-aminoethylideneamino)-2-methylhexanoyl]amino]pentyl]-6-(1-aminoethylideneamino)-2-methylhexanamide
CID 9830413
N'-[4-[5-[4-(1-aminoethylideneamino)butyl]-5-methyl-3,6-dioxopiperazin-2-yl]butyl]ethanimidamide
CID 9928464
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-[[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
[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium
CID 58264359

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride?
The IUPAC name of 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride (CID 157302484) is 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride.
What is the SMILES notation for 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride?
The canonical SMILES for 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride is CC[N+](C)(CC)CCNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl.Cl.
What is the InChIKey of 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride?
The InChIKey is VPRBOTRMHIGBQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H35N5O.2ClH/c1-6-21(5,7-2)13-12-19-15(22)16(4,20-14(3)18)10-8-9-11-17;;/h6-13,17H2,1-5H3,(H2-,18,19,20,22);2*1H/p+1.
What are the key properties of 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride?
2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride has a molecular weight of 387.42 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride is sourced from PubChem (CID 157302484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).