benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride

C30H57ClN2 — CID 141345422

IUPACbenzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCCNCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H57N2.ClH/c1-29(2)22-17-14-12-10-8-6-5-7-9-11-13-15-20-25-31-26-21-27-32(3,4)28-30-23-18-16-19-24-30;/h16,18-19,23-24,29,31H,5-15,17,20-22,25-28H2,1-4H3;1H/q+1;/p-1
InChIKeySSKRPRLWRKKWBO-UHFFFAOYSA-M
MW481.25 g/mol
LogP5.36
Rot. Bonds22

About benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride

benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride (PubChem CID 141345422) has the molecular formula C30H57ClN2 and a molecular weight of 481.25 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride
PubChem CID141345422
Molecular FormulaC30H57ClN2
Molecular Weight481.25 g/mol
Exact Mass480.42
IUPAC Namebenzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCCNCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H57N2.ClH/c1-29(2)22-17-14-12-10-8-6-5-7-9-11-13-15-20-25-31-26-21-27-32(3,4)28-30-23-18-16-19-24-30;/h16,18-19,23-24,29,31H,5-15,17,20-22,25-28H2,1-4H3;1H/q+1;/p-1
InChIKeySSKRPRLWRKKWBO-UHFFFAOYSA-M
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.25
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-[3-(octylamino)propyl]azanium
CID 139808252
CID 90351841
CID 90351841
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benzyl-dimethyl-[5-(3-silylpropylamino)pentyl]azanium
CID 123692124
CID 155631863
CID 155631863
benzyl-dimethyl-[4-(silylmethylamino)butyl]azanium
CID 123467353
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride (CID 141345422) is benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride is CC(C)CCCCCCCCCCCCCCCNCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride?
The InChIKey is SSKRPRLWRKKWBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H57N2.ClH/c1-29(2)22-17-14-12-10-8-6-5-7-9-11-13-15-20-25-31-26-21-27-32(3,4)28-30-23-18-16-19-24-30;/h16,18-19,23-24,29,31H,5-15,17,20-22,25-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride?
benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride has a molecular weight of 481.25 g/mol, XLogP of 5.36, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride is sourced from PubChem (CID 141345422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).