diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride

C18H42Cl2N6 — CID 135665642

IUPACdiaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride
SMILESNC(N)=[NH+]CCCCCCCCCCCCCCCC[NH+]=C(N)N.[Cl-].[Cl-]
InChIInChI=1S/C18H40N6.2ClH/c19-17(20)23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-18(21)22;;/h1-16H2,(H4,19,20,23)(H4,21,22,24);2*1H
InChIKeyUPYYHCSJGOXTJI-UHFFFAOYSA-N
MW413.48 g/mol
LogP-6.84
Rot. Bonds17

About diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride

diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride (PubChem CID 135665642) has the molecular formula C18H42Cl2N6 and a molecular weight of 413.48 g/mol. Its IUPAC name is diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride.

Molecular Properties

Compound Namediaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride
PubChem CID135665642
Molecular FormulaC18H42Cl2N6
Molecular Weight413.48 g/mol
Exact Mass412.28
IUPAC Namediaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride
SMILESNC(N)=[NH+]CCCCCCCCCCCCCCCC[NH+]=C(N)N.[Cl-].[Cl-]
InChIInChI=1S/C18H40N6.2ClH/c19-17(20)23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-18(21)22;;/h1-16H2,(H4,19,20,23)(H4,21,22,24);2*1H
InChIKeyUPYYHCSJGOXTJI-UHFFFAOYSA-N
XLogP-6.84
TPSA132.02 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 5-6.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

diaminomethylidene(11-sulfanylundecyl)azanium
CID 132850810
(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
CID 58710761
diaminomethylidene(propyl)azanium
CID 59928039
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
CID 139182397
diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 140849995
2-(diaminomethylideneazaniumyl)ethyl-trimethylazanium
CID 171149030
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride
CID 159348508
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride
CID 29708
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride?
The IUPAC name of diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride (CID 135665642) is diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride.
What is the SMILES notation for diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride?
The canonical SMILES for diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride is NC(N)=[NH+]CCCCCCCCCCCCCCCC[NH+]=C(N)N.[Cl-].[Cl-].
What is the InChIKey of diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride?
The InChIKey is UPYYHCSJGOXTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N6.2ClH/c19-17(20)23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-18(21)22;;/h1-16H2,(H4,19,20,23)(H4,21,22,24);2*1H.
What are the key properties of diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride?
diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride has a molecular weight of 413.48 g/mol, XLogP of -6.84, 17 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[16-(diaminomethylideneazaniumyl)hexadecyl]azanium dichloride is sourced from PubChem (CID 135665642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).