2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride

C16H39Cl3N5O+ — CID 157207665

IUPAC2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C16H35N5O.3ClH/c1-5-21(4,6-2)13-12-20-15(22)16(3,19)11-9-7-8-10-14(17)18;;;/h5-13,19H2,1-4H3,(H3-,17,18,20,22);3*1H/p+1
InChIKeyCQZRJZABJXBMAK-UHFFFAOYSA-O
MW423.88 g/mol
LogP2.46
Rot. Bonds12

About 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride

2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride (PubChem CID 157207665) has the molecular formula C16H39Cl3N5O+ and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride.

Molecular Properties

Compound Name2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride
PubChem CID157207665
Molecular FormulaC16H39Cl3N5O+
Molecular Weight423.88 g/mol
Exact Mass422.22
IUPAC Name2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C16H35N5O.3ClH/c1-5-21(4,6-2)13-12-20-15(22)16(3,19)11-9-7-8-10-14(17)18;;;/h5-13,19H2,1-4H3,(H3-,17,18,20,22);3*1H/p+1
InChIKeyCQZRJZABJXBMAK-UHFFFAOYSA-O
XLogP2.46
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.46
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'}

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Related Compounds

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
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
2-[[8-Amino-2-(1-aminoethylideneamino)-8-imino-2-methyloctanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 124035463
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
CID 157302484
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride?
The IUPAC name of 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride (CID 157207665) is 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride.
What is the SMILES notation for 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride?
The canonical SMILES for 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)CCCCCC(C)(N)C(=O)NCC[N+](C)(CC)CC.
What is the InChIKey of 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride?
The InChIKey is CQZRJZABJXBMAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H35N5O.3ClH/c1-5-21(4,6-2)13-12-20-15(22)16(3,19)11-9-7-8-10-14(17)18;;;/h5-13,19H2,1-4H3,(H3-,17,18,20,22);3*1H/p+1.
What are the key properties of 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride?
2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride has a molecular weight of 423.88 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,8-diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;trihydrochloride is sourced from PubChem (CID 157207665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).