(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C17H12N2+2 — CID 58321386

IUPAC(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)-c1cccc3[n+]1[C@@H]2[n+]1ccccc1-3
InChIInChI=1S/C17H12N2/c1-2-7-13-12(6-1)14-9-5-10-16-15-8-3-4-11-18(15)17(13)19(14)16/h1-11,17H/q+2/t17-/m0/s1
InChIKeyAJUBYAVUBWAMBT-KRWDZBQOSA-N
MW244.30 g/mol
LogP2.32
Rot. Bonds

About (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 58321386) has the molecular formula C17H12N2+2 and a molecular weight of 244.30 g/mol. Its IUPAC name is (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID58321386
Molecular FormulaC17H12N2+2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)-c1cccc3[n+]1[C@@H]2[n+]1ccccc1-3
InChIInChI=1S/C17H12N2/c1-2-7-13-12(6-1)14-9-5-10-16-15-8-3-4-11-18(15)17(13)19(14)16/h1-11,17H/q+2/t17-/m0/s1
InChIKeyAJUBYAVUBWAMBT-KRWDZBQOSA-N
XLogP2.32
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 177317757
4-methyl-6-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 91801370
2-azoniapentacyclo[10.6.3.02,7.08,21.013,18]henicosa-2,4,6,8,10,12(21),13,15,17-nonaene
CID 160634648
4,6,7-trimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 143953901
13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 161352540
6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium
CID 91805887
3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 170081511
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
CID 170202857
(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 174117846
4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 168752236
6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194

Frequently Asked Questions

What is the IUPAC name of (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 58321386) is (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)-c1cccc3[n+]1[C@@H]2[n+]1ccccc1-3.
What is the InChIKey of (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is AJUBYAVUBWAMBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12N2/c1-2-7-13-12(6-1)14-9-5-10-16-15-8-3-4-11-18(15)17(13)19(14)16/h1-11,17H/q+2/t17-/m0/s1.
What are the key properties of (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 244.30 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 58321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).