1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide

C27H47BrN2O — CID 71524039

IUPAC1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
SMILESCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C27H47N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-16-20-27(30)28-21-17-23-29(2,24-22-28)25-26-18-14-13-15-19-26;/h13-15,18-19H,3-12,16-17,20-25H2,1-2H3;1H/q+1;/p-1
InChIKeyDCBZTOANMHXRAL-UHFFFAOYSA-M
MW495.59 g/mol
LogP3.57
Rot. Bonds14

About 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide

1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide (PubChem CID 71524039) has the molecular formula C27H47BrN2O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide.

Molecular Properties

Compound Name1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
PubChem CID71524039
Molecular FormulaC27H47BrN2O
Molecular Weight495.59 g/mol
Exact Mass494.29
IUPAC Name1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
SMILESCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C27H47N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-16-20-27(30)28-21-17-23-29(2,24-22-28)25-26-18-14-13-15-19-26;/h13-15,18-19H,3-12,16-17,20-25H2,1-2H3;1H/q+1;/p-1
InChIKeyDCBZTOANMHXRAL-UHFFFAOYSA-M
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The IUPAC name of 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide (CID 71524039) is 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide.
What is the SMILES notation for 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The canonical SMILES for 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide is CCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccccc2)CC1.[Br-].
What is the InChIKey of 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The InChIKey is DCBZTOANMHXRAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H47N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-16-20-27(30)28-21-17-23-29(2,24-22-28)25-26-18-14-13-15-19-26;/h13-15,18-19H,3-12,16-17,20-25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide has a molecular weight of 495.59 g/mol, XLogP of 3.57, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide is sourced from PubChem (CID 71524039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).