N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide

C23H23BrN2O — CID 138492571

IUPACN,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide
SMILESCN(C)COc1ccc2c(-c3ccccc3)c3ccccc3[n+](C)c2c1.[Br-]
InChIInChI=1S/C23H23N2O.BrH/c1-24(2)16-26-18-13-14-20-22(15-18)25(3)21-12-8-7-11-19(21)23(20)17-9-5-4-6-10-17;/h4-15H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyNWZNAPMEJUYUED-UHFFFAOYSA-M
MW423.35 g/mol
LogP1.39
Rot. Bonds4

About N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide

N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide (PubChem CID 138492571) has the molecular formula C23H23BrN2O and a molecular weight of 423.35 g/mol. Its IUPAC name is N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide.

Molecular Properties

Compound NameN,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide
PubChem CID138492571
Molecular FormulaC23H23BrN2O
Molecular Weight423.35 g/mol
Exact Mass422.10
IUPAC NameN,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide
SMILESCN(C)COc1ccc2c(-c3ccccc3)c3ccccc3[n+](C)c2c1.[Br-]
InChIInChI=1S/C23H23N2O.BrH/c1-24(2)16-26-18-13-14-20-22(15-18)25(3)21-12-8-7-11-19(21)23(20)17-9-5-4-6-10-17;/h4-15H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyNWZNAPMEJUYUED-UHFFFAOYSA-M
XLogP1.39
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-methyl-9-thianthren-2-ylacridin-10-ium
CID 100998673
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
CID 163206272
9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
CID 144754130
3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium
CID 167484573
8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
CID 24841243
17-(methoxymethoxy)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71476808
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene
CID 102042372
bis(9,10-diphenylanthracen-2-yl)-diphenylsilane
CID 156630661
8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890314
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide?
The IUPAC name of N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide (CID 138492571) is N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide.
What is the SMILES notation for N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide?
The canonical SMILES for N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide is CN(C)COc1ccc2c(-c3ccccc3)c3ccccc3[n+](C)c2c1.[Br-].
What is the InChIKey of N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide?
The InChIKey is NWZNAPMEJUYUED-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O.BrH/c1-24(2)16-26-18-13-14-20-22(15-18)25(3)21-12-8-7-11-19(21)23(20)17-9-5-4-6-10-17;/h4-15H,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide?
N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide has a molecular weight of 423.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide is sourced from PubChem (CID 138492571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).