benzyl-(henicosan-3-ylamino)-dimethylazanium

C30H57N2+ — CID 174618972

IUPACbenzyl-(henicosan-3-ylamino)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)N[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C30H57N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(6-2)31-32(3,4)28-29-25-22-21-23-26-29/h21-23,25-26,30-31H,5-20,24,27-28H2,1-4H3/q+1
InChIKeyGRMCPPBAUIMHAP-UHFFFAOYSA-N
MW445.80 g/mol
LogP9.20
Rot. Bonds22

About benzyl-(henicosan-3-ylamino)-dimethylazanium

benzyl-(henicosan-3-ylamino)-dimethylazanium (PubChem CID 174618972) has the molecular formula C30H57N2+ and a molecular weight of 445.80 g/mol. Its IUPAC name is benzyl-(henicosan-3-ylamino)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(henicosan-3-ylamino)-dimethylazanium
PubChem CID174618972
Molecular FormulaC30H57N2+
Molecular Weight445.80 g/mol
Exact Mass445.45
IUPAC Namebenzyl-(henicosan-3-ylamino)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)N[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C30H57N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(6-2)31-32(3,4)28-29-25-22-21-23-26-29/h21-23,25-26,30-31H,5-20,24,27-28H2,1-4H3/q+1
InChIKeyGRMCPPBAUIMHAP-UHFFFAOYSA-N
XLogP9.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.80
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
N-undecan-3-ylaniline
CID 171755615
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
N-benzyltridecan-6-amine
CID 166644944
N-methyl-1-phenyldecan-2-amine
CID 63412341
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
N-tridecan-6-ylaniline
CID 151143089
benzyl-dimethyl-tetradecan-2-ylazanium chlorite
CID 139789903
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741

Frequently Asked Questions

What is the IUPAC name of benzyl-(henicosan-3-ylamino)-dimethylazanium?
The IUPAC name of benzyl-(henicosan-3-ylamino)-dimethylazanium (CID 174618972) is benzyl-(henicosan-3-ylamino)-dimethylazanium.
What is the SMILES notation for benzyl-(henicosan-3-ylamino)-dimethylazanium?
The canonical SMILES for benzyl-(henicosan-3-ylamino)-dimethylazanium is CCCCCCCCCCCCCCCCCCC(CC)N[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(henicosan-3-ylamino)-dimethylazanium?
The InChIKey is GRMCPPBAUIMHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(6-2)31-32(3,4)28-29-25-22-21-23-26-29/h21-23,25-26,30-31H,5-20,24,27-28H2,1-4H3/q+1.
What are the key properties of benzyl-(henicosan-3-ylamino)-dimethylazanium?
benzyl-(henicosan-3-ylamino)-dimethylazanium has a molecular weight of 445.80 g/mol, XLogP of 9.20, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(henicosan-3-ylamino)-dimethylazanium is sourced from PubChem (CID 174618972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).