2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium

C21H29N2+ — CID 134828227

IUPAC2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCN1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C21H29N2/c1-4-23(3,5-2)15-14-22-17-20-12-7-6-10-18(20)16-19-11-8-9-13-21(19)22/h6-13H,4-5,14-17H2,1-3H3/q+1
InChIKeyQXGXNWSKUCPVGD-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.08
Rot. Bonds5

About 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium

2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium (PubChem CID 134828227) has the molecular formula C21H29N2+ and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium
PubChem CID134828227
Molecular FormulaC21H29N2+
Molecular Weight309.48 g/mol
Exact Mass309.23
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCN1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C21H29N2/c1-4-23(3,5-2)15-14-22-17-20-12-7-6-10-18(20)16-19-11-8-9-13-21(19)22/h6-13H,4-5,14-17H2,1-3H3/q+1
InChIKeyQXGXNWSKUCPVGD-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

10-propyl-9H-acridine
CID 71122947
5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-6,11-dihydrobenzo[c][1]benzazepine;hydrochloride
CID 156596545
5-ethyl-13,16-dihydro-8H-anthra[2,3-b]acridine
CID 159361083
4-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)butan-2-amine
CID 57373865
1-butyl-2,3-dihydroindole
CID 4167209
1,3-diethyl-4H-quinazolin-2-one
CID 22323562
1-(3-methylbutyl)-2,3-dihydroindole
CID 143815180
3-(9H-acridin-10-yl)propanoate;methane;tetraethylazanium
CID 159503562
6,11-dihydrobenzo[c][1]benzazepin-5-yl-(2-methylphenyl)methanone
CID 144602940
5-pentyl-6H-benzo[b][1,4]benzoxazepine
CID 67833810
1-butyl-2H-benzo[cd]indole
CID 154019037
10-(4-ethylphenyl)-9H-acridine
CID 131970743

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium (CID 134828227) is 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCN1Cc2ccccc2Cc2ccccc21.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium?
The InChIKey is QXGXNWSKUCPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2/c1-4-23(3,5-2)15-14-22-17-20-12-7-6-10-18(20)16-19-11-8-9-13-21(19)22/h6-13H,4-5,14-17H2,1-3H3/q+1.
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium?
2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium has a molecular weight of 309.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)ethyl-diethyl-methylazanium is sourced from PubChem (CID 134828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).