7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium

C13H21N2O2+ — CID 90674286

IUPAC7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
SMILESCOc1cc2c(cc1OC)NCC[N+](C)(C)C2
InChIInChI=1S/C13H21N2O2/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15/h7-8,14H,5-6,9H2,1-4H3/q+1
InChIKeyWHCISMWXESKLQW-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.71
Rot. Bonds2

About 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium

7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium (PubChem CID 90674286) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium.

Molecular Properties

Compound Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
PubChem CID90674286
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
SMILESCOc1cc2c(cc1OC)NCC[N+](C)(C)C2
InChIInChI=1S/C13H21N2O2/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15/h7-8,14H,5-6,9H2,1-4H3/q+1
InChIKeyWHCISMWXESKLQW-UHFFFAOYSA-N
XLogP1.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
4,5-Dimethoxy-2-methylaniline
CID 266585
3,4,5-Trimethoxy-N-(3,4,5-trimethoxybenzyl)aniline
CID 4049030
N-benzhydryl-4,5-dimethoxy-2-methylaniline
CID 2490040
(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
CID 132820210
1-(4,5-Dimethoxy-2-nitrobenzyl)azepane
CID 764356
1-(4,5-Dimethoxy-2-nitrobenzyl)-4-methyl-1,4-diazepane
CID 792483
1-(4,5-Dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2406329
N-(3,4-dimethoxyphenyl)-1-phenethyl-piperidin-4-amine
CID 24101046
5,6-Dimethoxyindoline
CID 11062978
14-Ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one
CID 118738491
N-(2-cyano-4,5-dimethoxyphenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 4916842

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The IUPAC name of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium (CID 90674286) is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium.
What is the SMILES notation for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The canonical SMILES for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium is COc1cc2c(cc1OC)NCC[N+](C)(C)C2.
What is the InChIKey of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The InChIKey is WHCISMWXESKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15/h7-8,14H,5-6,9H2,1-4H3/q+1.
What are the key properties of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium has a molecular weight of 237.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium is sourced from PubChem (CID 90674286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).