(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane

C19H26N4+2 — CID 90719957

IUPAC(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane
SMILESCC.CC.c1cc2[n+]3c(c1)C[n+]1cccn1[C@H]3c1cccn1C2
InChIInChI=1S/C15H14N4.2C2H6/c1-4-12-10-16-7-2-6-14(16)15-18-9-3-8-17(18)11-13(5-1)19(12)15;2*1-2/h1-9,15H,10-11H2;2*1-2H3/q+2;;/t15-;;/m1../s1
InChIKeyIHYUKMICFIIYRQ-QCUBGVIVSA-N
MW310.45 g/mol
LogP2.74
Rot. Bonds

About (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane

(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane (PubChem CID 90719957) has the molecular formula C19H26N4+2 and a molecular weight of 310.45 g/mol. Its IUPAC name is (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane.

Molecular Properties

Compound Name(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane
PubChem CID90719957
Molecular FormulaC19H26N4+2
Molecular Weight310.45 g/mol
Exact Mass310.21
IUPAC Name(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane
SMILESCC.CC.c1cc2[n+]3c(c1)C[n+]1cccn1[C@H]3c1cccn1C2
InChIInChI=1S/C15H14N4.2C2H6/c1-4-12-10-16-7-2-6-14(16)15-18-9-3-8-17(18)11-13(5-1)19(12)15;2*1-2/h1-9,15H,10-11H2;2*1-2H3/q+2;;/t15-;;/m1../s1
InChIKeyIHYUKMICFIIYRQ-QCUBGVIVSA-N
XLogP2.74
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[[4-(6-Fluoro-2-pyridinyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
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N,N-dimethyl-N'-(7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanimidamide
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2-[[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 24824210
2-[2-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethyl]pyridine
CID 56781090
1-(3,3-Dimethylbutyl)-4-[(5-pyridin-3-ylpyrazol-1-yl)methyl]piperazine
CID 56822834
3-(3-Methylpyrazol-1-yl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyridazine
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CID 97467474
8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 118746562
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 127021128
2,5-Dimethyl-7-(4-pyridin-2-ylpiperazin-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane?
The IUPAC name of (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane (CID 90719957) is (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane.
What is the SMILES notation for (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane?
The canonical SMILES for (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane is CC.CC.c1cc2[n+]3c(c1)C[n+]1cccn1[C@H]3c1cccn1C2.
What is the InChIKey of (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane?
The InChIKey is IHYUKMICFIIYRQ-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H14N4.2C2H6/c1-4-12-10-16-7-2-6-14(16)15-18-9-3-8-17(18)11-13(5-1)19(12)15;2*1-2/h1-9,15H,10-11H2;2*1-2H3/q+2;;/t15-;;/m1../s1.
What are the key properties of (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane?
(1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane has a molecular weight of 310.45 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,14-diaza-6,19-diazoniapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-3,5,8,10,12(19),15,17-heptaene;ethane is sourced from PubChem (CID 90719957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).