8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium

C27H32N+ — CID 123584763

IUPAC8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C=C2
InChIInChI=1S/C27H32N/c1-4-7-8-11-21-14-15-23-16-18-27(5-2,6-3)28-19-17-22-12-9-10-13-24(22)26(28)25(23)20-21/h9-10,12-20H,4-8,11H2,1-3H3/q+1
InChIKeyKFBAFQSNAGMYDU-UHFFFAOYSA-N
MW370.56 g/mol
LogP7.07
Rot. Bonds6

About 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium

8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium (PubChem CID 123584763) has the molecular formula C27H32N+ and a molecular weight of 370.56 g/mol. Its IUPAC name is 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium.

Molecular Properties

Compound Name8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
PubChem CID123584763
Molecular FormulaC27H32N+
Molecular Weight370.56 g/mol
Exact Mass370.25
IUPAC Name8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C=C2
InChIInChI=1S/C27H32N/c1-4-7-8-11-21-14-15-23-16-18-27(5-2,6-3)28-19-17-22-12-9-10-13-24(22)26(28)25(23)20-21/h9-10,12-20H,4-8,11H2,1-3H3/q+1
InChIKeyKFBAFQSNAGMYDU-UHFFFAOYSA-N
XLogP7.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341
3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123953483
CID 58986761
CID 58986761
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
CID 123266787
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
CID 123320543
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
3-pentylphenanthridine
CID 159687285
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
10-tetradecyl-7H-benzo[c]carbazole
CID 4557971
6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium
CID 123943510

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium?
The IUPAC name of 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium (CID 123584763) is 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium.
What is the SMILES notation for 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium?
The canonical SMILES for 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium is CCCCCc1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C=C2.
What is the InChIKey of 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium?
The InChIKey is KFBAFQSNAGMYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N/c1-4-7-8-11-21-14-15-23-16-18-27(5-2,6-3)28-19-17-22-12-9-10-13-24(22)26(28)25(23)20-21/h9-10,12-20H,4-8,11H2,1-3H3/q+1.
What are the key properties of 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium?
8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium has a molecular weight of 370.56 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium is sourced from PubChem (CID 123584763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).