3-(1-adamantylmethylamino)propyl-trimethylazanium bromide

C17H33BrN2 — CID 171700718

IUPAC3-(1-adamantylmethylamino)propyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-19(2,3)6-4-5-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17;/h14-16,18H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyMYKPFVODUNSRFU-UHFFFAOYSA-M
MW345.37 g/mol
LogP-0.11
Rot. Bonds6

About 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide

3-(1-adamantylmethylamino)propyl-trimethylazanium bromide (PubChem CID 171700718) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide.

Molecular Properties

Compound Name3-(1-adamantylmethylamino)propyl-trimethylazanium bromide
PubChem CID171700718
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name3-(1-adamantylmethylamino)propyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-19(2,3)6-4-5-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17;/h14-16,18H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyMYKPFVODUNSRFU-UHFFFAOYSA-M
XLogP-0.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 5-0.11
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

Iem 1460
CID 6604954
Adamantane, 1-(2-ethylaminoethyl)-, hydrochloride, hydrate
CID 33618
((Adamantan-1-yl)methyl)(methyl)amine
CID 3010130
N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
CID 3248290
(2S)-1-[2-(1-adamantyl)ethyl]-2-butan-2-ylpiperazine
CID 44143118
1-dodecyl-N-ethyladamantan-2-amine
CID 44457362
(2R)-2-N-[(2R)-2-[2-(1-adamantyl)ethylamino]pentyl]-1-N-methylpentane-1,2-diamine
CID 45482188
{(S)-2-[(R)-4-(2-Adamantan-1-yl-ethyl)-3-isopropyl-piperazin-1-yl]-3-methyl-pentyl}-methyl-amine
CID 45482258
N'-[4-[(3,5-dimethyl-1-adamantyl)amino]butyl]butane-1,4-diamine;hydrochloride
CID 145976624
Adamantane, 1-(2-methylaminoethyl)-, hydrochloride
CID 35995
1-decyl-N-ethyladamantan-2-amine
CID 44457364
5-(1-Adamantylmethylamino)pentyl-trimethylazanium bromide
CID 52947279

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide?
The IUPAC name of 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide (CID 171700718) is 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide.
What is the SMILES notation for 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide?
The canonical SMILES for 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide is C[N+](C)(C)CCCNCC12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide?
The InChIKey is MYKPFVODUNSRFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.BrH/c1-19(2,3)6-4-5-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17;/h14-16,18H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide?
3-(1-adamantylmethylamino)propyl-trimethylazanium bromide has a molecular weight of 345.37 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylamino)propyl-trimethylazanium bromide is sourced from PubChem (CID 171700718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).