(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane

C22H48ClN — CID 139898319

IUPAC(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane
SMILESCC(C)CCCCCCC(Cl)[NH+](C)C.[CH2-]CCCCCCC(C)C
InChIInChI=1S/C12H26ClN.C10H21/c1-11(2)9-7-5-6-8-10-12(13)14(3)4;1-4-5-6-7-8-9-10(2)3/h11-12H,5-10H2,1-4H3;10H,1,4-9H2,2-3H3/q;-1/p+1
InChIKeyYFRDUVLYTCRVCB-UHFFFAOYSA-O
MW362.09 g/mol
LogP6.51
Rot. Bonds14

About (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane

(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane (PubChem CID 139898319) has the molecular formula C22H48ClN and a molecular weight of 362.09 g/mol. Its IUPAC name is (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane.

Molecular Properties

Compound Name(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane
PubChem CID139898319
Molecular FormulaC22H48ClN
Molecular Weight362.09 g/mol
Exact Mass361.35
IUPAC Name(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane
SMILESCC(C)CCCCCCC(Cl)[NH+](C)C.[CH2-]CCCCCCC(C)C
InChIInChI=1S/C12H26ClN.C10H21/c1-11(2)9-7-5-6-8-10-12(13)14(3)4;1-4-5-6-7-8-9-10(2)3/h11-12H,5-10H2,1-4H3;10H,1,4-9H2,2-3H3/q;-1/p+1
InChIKeyYFRDUVLYTCRVCB-UHFFFAOYSA-O
XLogP6.51
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.09
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
CID 156524655
Dimethyl(16-methylheptadecyl)azanium chloride
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4-(3-Chloropropyl)octadecyl-dimethylazanium bromide
CID 22138734
4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine
CID 22138735
2-(2-Chloroethyl)octadecan-1-amine
CID 57034484
9-chloro-N,2-dimethylnonadecan-9-amine
CID 57071693
(3-Chloro-2-pentyloctyl)-trimethylazanium
CID 87059571
Azane;4-chloropentan-1-amine;2-methylheptadecane
CID 87375667
Azane;5-chloropentan-1-amine;2-methylheptadecane
CID 87375688
azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine
CID 87530992
5-Chloropentyl-dodecyl-methylazanium bromide
CID 88305187
Dimethyl(18-methylnonadecyl)azanium chloride
CID 88326813

Frequently Asked Questions

What is the IUPAC name of (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane?
The IUPAC name of (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane (CID 139898319) is (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane.
What is the SMILES notation for (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane?
The canonical SMILES for (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane is CC(C)CCCCCCC(Cl)[NH+](C)C.[CH2-]CCCCCCC(C)C.
What is the InChIKey of (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane?
The InChIKey is YFRDUVLYTCRVCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26ClN.C10H21/c1-11(2)9-7-5-6-8-10-12(13)14(3)4;1-4-5-6-7-8-9-10(2)3/h11-12H,5-10H2,1-4H3;10H,1,4-9H2,2-3H3/q;-1/p+1.
What are the key properties of (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane?
(1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane has a molecular weight of 362.09 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-8-methylnonyl)-dimethylazanium;2-methylnonane is sourced from PubChem (CID 139898319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).