7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium

C32H46N2+2 — CID 171812365

IUPAC7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
SMILESC=CC1(C)C=CC=C(CC[N+]2(CC[N+]3(C)CCC4=C(C=CC(C)(C=C)C=C4)C3)CCCC2)C=C1
InChIInChI=1S/C32H46N2/c1-6-31(3)17-10-11-28(12-18-31)15-24-34(21-8-9-22-34)26-25-33(5)23-16-29-13-19-32(4,7-2)20-14-30(29)27-33/h6-7,10-14,17-20H,1-2,8-9,15-16,21-27H2,3-5H3/q+2
InChIKeyQDPMKJIUPSZVMZ-UHFFFAOYSA-N
MW458.73 g/mol
LogP6.70
Rot. Bonds8

About 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium

7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium (PubChem CID 171812365) has the molecular formula C32H46N2+2 and a molecular weight of 458.73 g/mol. Its IUPAC name is 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium.

Molecular Properties

Compound Name7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
PubChem CID171812365
Molecular FormulaC32H46N2+2
Molecular Weight458.73 g/mol
Exact Mass458.37
IUPAC Name7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
SMILESC=CC1(C)C=CC=C(CC[N+]2(CC[N+]3(C)CCC4=C(C=CC(C)(C=C)C=C4)C3)CCCC2)C=C1
InChIInChI=1S/C32H46N2/c1-6-31(3)17-10-11-28(12-18-31)15-24-34(21-8-9-22-34)26-25-33(5)23-16-29-13-19-32(4,7-2)20-14-30(29)27-33/h6-7,10-14,17-20H,1-2,8-9,15-16,21-27H2,3-5H3/q+2
InChIKeyQDPMKJIUPSZVMZ-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The IUPAC name of 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium (CID 171812365) is 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium.
What is the SMILES notation for 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The canonical SMILES for 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium is C=CC1(C)C=CC=C(CC[N+]2(CC[N+]3(C)CCC4=C(C=CC(C)(C=C)C=C4)C3)CCCC2)C=C1.
What is the InChIKey of 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The InChIKey is QDPMKJIUPSZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2/c1-6-31(3)17-10-11-28(12-18-31)15-24-34(21-8-9-22-34)26-25-33(5)23-16-29-13-19-32(4,7-2)20-14-30(29)27-33/h6-7,10-14,17-20H,1-2,8-9,15-16,21-27H2,3-5H3/q+2.
What are the key properties of 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium has a molecular weight of 458.73 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium is sourced from PubChem (CID 171812365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).