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

C30H42N2+2 — CID 171812356

IUPAC7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
SMILESC=CC1(C)C=CC2=C(C=C1)C[N+](C)(CC[N+]1(C)CCC3=C(C=CC(C)(C=C)C=C3)C1)CC2
InChIInChI=1S/C30H42N2/c1-7-29(3)15-9-25-13-19-31(5,23-27(25)11-17-29)21-22-32(6)20-14-26-10-16-30(4,8-2)18-12-28(26)24-32/h7-12,15-18H,1-2,13-14,19-24H2,3-6H3/q+2
InChIKeyMHAVHGQISZLJKS-UHFFFAOYSA-N
MW430.68 g/mol
LogP5.92
Rot. Bonds5

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

7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium (PubChem CID 171812356) has the molecular formula C30H42N2+2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium.

Molecular Properties

Compound Name7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
PubChem CID171812356
Molecular FormulaC30H42N2+2
Molecular Weight430.68 g/mol
Exact Mass430.33
IUPAC Name7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
SMILESC=CC1(C)C=CC2=C(C=C1)C[N+](C)(CC[N+]1(C)CCC3=C(C=CC(C)(C=C)C=C3)C1)CC2
InChIInChI=1S/C30H42N2/c1-7-29(3)15-9-25-13-19-31(5,23-27(25)11-17-29)21-22-32(6)20-14-26-10-16-30(4,8-2)18-12-28(26)24-32/h7-12,15-18H,1-2,13-14,19-24H2,3-6H3/q+2
InChIKeyMHAVHGQISZLJKS-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 55.92
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-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The IUPAC name of 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium (CID 171812356) is 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium.
What is the SMILES notation for 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The canonical SMILES for 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium is C=CC1(C)C=CC2=C(C=C1)C[N+](C)(CC[N+]1(C)CCC3=C(C=CC(C)(C=C)C=C3)C1)CC2.
What is the InChIKey of 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
The InChIKey is MHAVHGQISZLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2/c1-7-29(3)15-9-25-13-19-31(5,23-27(25)11-17-29)21-22-32(6)20-14-26-10-16-30(4,8-2)18-12-28(26)24-32/h7-12,15-18H,1-2,13-14,19-24H2,3-6H3/q+2.
What are the key properties of 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium?
7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium has a molecular weight of 430.68 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium is sourced from PubChem (CID 171812356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).