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

C18H40ClN6O+ — CID 123237936

IUPAC2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C18H38N6O.ClH/c1-6-24(5,7-2)14-13-22-16(25)18(4,23-17(20)21)12-10-8-9-11-15(3)19;/h19H,6-14H2,1-5H3,(H4-,20,21,22,23,25);1H/p+1/b19-15+;
InChIKeyCBYRGVPLHGOTJF-QTCZRQAZSA-O
MW392.01 g/mol
LogP2.03
Rot. Bonds13

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

2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride (PubChem CID 123237936) has the molecular formula C18H40ClN6O+ and a molecular weight of 392.01 g/mol. Its IUPAC name is 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride.

Molecular Properties

Compound Name2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
PubChem CID123237936
Molecular FormulaC18H40ClN6O+
Molecular Weight392.01 g/mol
Exact Mass391.29
IUPAC Name2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C18H38N6O.ClH/c1-6-24(5,7-2)14-13-22-16(25)18(4,23-17(20)21)12-10-8-9-11-15(3)19;/h19H,6-14H2,1-5H3,(H4-,20,21,22,23,25);1H/p+1/b19-15+;
InChIKeyCBYRGVPLHGOTJF-QTCZRQAZSA-O
XLogP2.03
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.01
LogP ≤ 52.03
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-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-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264356
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
N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,8-dioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide
CID 89626769
2-[(2,8-Diamino-8-imino-2-methyloctanoyl)amino]ethyl-diethyl-methylazanium;dihydrochloride
CID 123161262
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-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride?
The IUPAC name of 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride (CID 123237936) is 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride.
What is the SMILES notation for 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride?
The canonical SMILES for 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride is Cl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCC[N+](C)(CC)CC.
What is the InChIKey of 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride?
The InChIKey is CBYRGVPLHGOTJF-QTCZRQAZSA-O. The full InChI is InChI=1S/C18H38N6O.ClH/c1-6-24(5,7-2)14-13-22-16(25)18(4,23-17(20)21)12-10-8-9-11-15(3)19;/h19H,6-14H2,1-5H3,(H4-,20,21,22,23,25);1H/p+1/b19-15+;.
What are the key properties of 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride?
2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride has a molecular weight of 392.01 g/mol, XLogP of 2.03, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride is sourced from PubChem (CID 123237936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).