1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide

C27H52BrN — CID 174529891

IUPAC1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCc1cccc(C)c1C.CN
InChIInChI=1S/C26H46.CH5N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(2)25(26)3;1-2;/h20-21,23H,4-19,22H2,1-3H3;2H2,1H3;1H
InChIKeyAQLMZVJIEJIJJP-UHFFFAOYSA-N
MW470.62 g/mol
LogP9.26
Rot. Bonds17

About 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide

1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide (PubChem CID 174529891) has the molecular formula C27H52BrN and a molecular weight of 470.62 g/mol. Its IUPAC name is 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide.

Molecular Properties

Compound Name1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
PubChem CID174529891
Molecular FormulaC27H52BrN
Molecular Weight470.62 g/mol
Exact Mass469.33
IUPAC Name1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCc1cccc(C)c1C.CN
InChIInChI=1S/C26H46.CH5N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(2)25(26)3;1-2;/h20-21,23H,4-19,22H2,1-3H3;2H2,1H3;1H
InChIKeyAQLMZVJIEJIJJP-UHFFFAOYSA-N
XLogP9.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
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CID 15920121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
CID 67581548
CID 67581548
2-butyl-6-octylaniline
CID 154074002
1-methyl-2-pentylbenzene
CID 524553
3-butyl-2-hexylphenol
CID 66867063

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide?
The IUPAC name of 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide (CID 174529891) is 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide.
What is the SMILES notation for 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide?
The canonical SMILES for 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide is Br.CCCCCCCCCCCCCCCCCCc1cccc(C)c1C.CN.
What is the InChIKey of 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide?
The InChIKey is AQLMZVJIEJIJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46.CH5N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(2)25(26)3;1-2;/h20-21,23H,4-19,22H2,1-3H3;2H2,1H3;1H.
What are the key properties of 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide?
1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide has a molecular weight of 470.62 g/mol, XLogP of 9.26, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide is sourced from PubChem (CID 174529891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).