(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium

C30H44N2+2 — CID 171812359

IUPAC(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](C)(C)CC[N+]2(CC3=CC=CC(C)(C=C)C=C3)CCCC2)C=C1
InChIInChI=1S/C30H44N2/c1-7-29(3)17-11-13-27(15-19-29)25-31(5,6)23-24-32(21-9-10-22-32)26-28-14-12-18-30(4,8-2)20-16-28/h7-8,11-20H,1-2,9-10,21-26H2,3-6H3/q+2
InChIKeyDBVILPCCBJPAMP-UHFFFAOYSA-N
MW432.70 g/mol
LogP6.16
Rot. Bonds9

About (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium

(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium (PubChem CID 171812359) has the molecular formula C30H44N2+2 and a molecular weight of 432.70 g/mol. Its IUPAC name is (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium
PubChem CID171812359
Molecular FormulaC30H44N2+2
Molecular Weight432.70 g/mol
Exact Mass432.35
IUPAC Name(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](C)(C)CC[N+]2(CC3=CC=CC(C)(C=C)C=C3)CCCC2)C=C1
InChIInChI=1S/C30H44N2/c1-7-29(3)17-11-13-27(15-19-29)25-31(5,6)23-24-32(21-9-10-22-32)26-28-14-12-18-30(4,8-2)20-16-28/h7-8,11-20H,1-2,9-10,21-26H2,3-6H3/q+2
InChIKeyDBVILPCCBJPAMP-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 56.16
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 (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium?
The IUPAC name of (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium (CID 171812359) is (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium.
What is the SMILES notation for (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium?
The canonical SMILES for (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium is C=CC1(C)C=CC=C(C[N+](C)(C)CC[N+]2(CC3=CC=CC(C)(C=C)C=C3)CCCC2)C=C1.
What is the InChIKey of (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium?
The InChIKey is DBVILPCCBJPAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2/c1-7-29(3)17-11-13-27(15-19-29)25-31(5,6)23-24-32(21-9-10-22-32)26-28-14-12-18-30(4,8-2)20-16-28/h7-8,11-20H,1-2,9-10,21-26H2,3-6H3/q+2.
What are the key properties of (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium?
(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium has a molecular weight of 432.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 171812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).