1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium

C28H26N2+2 — CID 102586963

IUPAC1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium
SMILESC[C@@]12C3=CC=C4C=C([n+]5ccccc5)C=C(CCC1=CC([n+]1ccccc1)=C3)[C@@]42C
InChIInChI=1S/C28H26N2/c1-27-21-9-11-23-19-26(30-15-7-4-8-16-30)20-24(28(23,27)2)12-10-22(27)18-25(17-21)29-13-5-3-6-14-29/h3-9,11,13-20H,10,12H2,1-2H3/q+2/t27-,28-/m1/s1
InChIKeyUAYQOAZFNWSCHT-VSGBNLITSA-N
MW390.53 g/mol
LogP5.20
Rot. Bonds2

About 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium

1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium (PubChem CID 102586963) has the molecular formula C28H26N2+2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium
PubChem CID102586963
Molecular FormulaC28H26N2+2
Molecular Weight390.53 g/mol
Exact Mass390.21
IUPAC Name1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium
SMILESC[C@@]12C3=CC=C4C=C([n+]5ccccc5)C=C(CCC1=CC([n+]1ccccc1)=C3)[C@@]42C
InChIInChI=1S/C28H26N2/c1-27-21-9-11-23-19-26(30-15-7-4-8-16-30)20-24(28(23,27)2)12-10-22(27)18-25(17-21)29-13-5-3-6-14-29/h3-9,11,13-20H,10,12H2,1-2H3/q+2/t27-,28-/m1/s1
InChIKeyUAYQOAZFNWSCHT-VSGBNLITSA-N
XLogP5.20
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium with MolForge

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Related Compounds

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CID 58713683
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CID 19788518
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CID 4070912

Frequently Asked Questions

What is the IUPAC name of 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium?
The IUPAC name of 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium (CID 102586963) is 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium?
The canonical SMILES for 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium is C[C@@]12C3=CC=C4C=C([n+]5ccccc5)C=C(CCC1=CC([n+]1ccccc1)=C3)[C@@]42C.
What is the InChIKey of 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium?
The InChIKey is UAYQOAZFNWSCHT-VSGBNLITSA-N. The full InChI is InChI=1S/C28H26N2/c1-27-21-9-11-23-19-26(30-15-7-4-8-16-30)20-24(28(23,27)2)12-10-22(27)18-25(17-21)29-13-5-3-6-14-29/h3-9,11,13-20H,10,12H2,1-2H3/q+2/t27-,28-/m1/s1.
What are the key properties of 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium?
1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium has a molecular weight of 390.53 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium is sourced from PubChem (CID 102586963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).