1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine

C20H24ClN2+ — CID 90475714

IUPAC1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine
SMILESCNC1C[N+](C)(C2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C20H24ClN2/c1-22-17-12-23(2,13-17)20-18-6-4-3-5-14(18)7-8-15-9-10-16(21)11-19(15)20/h3-6,9-11,17,20,22H,7-8,12-13H2,1-2H3/q+1
InChIKeySYTGULYERQOWFJ-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.58
Rot. Bonds2

About 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine

1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine (PubChem CID 90475714) has the molecular formula C20H24ClN2+ and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine.

Molecular Properties

Compound Name1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine
PubChem CID90475714
Molecular FormulaC20H24ClN2+
Molecular Weight327.88 g/mol
Exact Mass327.16
IUPAC Name1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine
SMILESCNC1C[N+](C)(C2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C20H24ClN2/c1-22-17-12-23(2,13-17)20-18-6-4-3-5-14(18)7-8-15-9-10-16(21)11-19(15)20/h3-6,9-11,17,20,22H,7-8,12-13H2,1-2H3/q+1
InChIKeySYTGULYERQOWFJ-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine with MolForge

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Related Compounds

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CID 142258016
7-chloro-2-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene
CID 102268560
3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide
CID 11669109
7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-3-ol
CID 11653122
N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide
CID 129384381
5-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-amine;5-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol;methane
CID 159657178
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CID 83835169
4-chloro-2-(2,3-dihydro-1H-isoindol-1-yl)-N-methylaniline
CID 24974702
2-(6-chloro-2,3-dihydro-1H-inden-1-yl)-N-methylpropan-2-amine
CID 105481539
1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium
CID 50852190
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine?
The IUPAC name of 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine (CID 90475714) is 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine.
What is the SMILES notation for 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine?
The canonical SMILES for 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine is CNC1C[N+](C)(C2c3ccccc3CCc3ccc(Cl)cc32)C1.
What is the InChIKey of 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine?
The InChIKey is SYTGULYERQOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN2/c1-22-17-12-23(2,13-17)20-18-6-4-3-5-14(18)7-8-15-9-10-16(21)11-19(15)20/h3-6,9-11,17,20,22H,7-8,12-13H2,1-2H3/q+1.
What are the key properties of 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine?
1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine has a molecular weight of 327.88 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine is sourced from PubChem (CID 90475714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).