3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium

C34H61N2+ — CID 123585086

IUPAC3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESCCCCC1C[N+](C)=C(C=CC=C2C(C)C(C3CCCCCCCC3)C(CCC)N2C)C(C)(C)C1C
InChIInChI=1S/C34H61N2/c1-9-11-20-29-25-35(7)32(34(5,6)27(29)4)24-18-23-30-26(3)33(31(19-10-2)36(30)8)28-21-16-14-12-13-15-17-22-28/h18,23-24,26-29,31,33H,9-17,19-22,25H2,1-8H3/q+1
InChIKeyBMLGMDLSOKTOBC-UHFFFAOYSA-N
MW497.88 g/mol
LogP9.11
Rot. Bonds8

About 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium

3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium (PubChem CID 123585086) has the molecular formula C34H61N2+ and a molecular weight of 497.88 g/mol. Its IUPAC name is 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium
PubChem CID123585086
Molecular FormulaC34H61N2+
Molecular Weight497.88 g/mol
Exact Mass497.48
IUPAC Name3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESCCCCC1C[N+](C)=C(C=CC=C2C(C)C(C3CCCCCCCC3)C(CCC)N2C)C(C)(C)C1C
InChIInChI=1S/C34H61N2/c1-9-11-20-29-25-35(7)32(34(5,6)27(29)4)24-18-23-30-26(3)33(31(19-10-2)36(30)8)28-21-16-14-12-13-15-17-22-28/h18,23-24,26-29,31,33H,9-17,19-22,25H2,1-8H3/q+1
InChIKeyBMLGMDLSOKTOBC-UHFFFAOYSA-N
XLogP9.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium?
The IUPAC name of 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium (CID 123585086) is 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium is CCCCC1C[N+](C)=C(C=CC=C2C(C)C(C3CCCCCCCC3)C(CCC)N2C)C(C)(C)C1C.
What is the InChIKey of 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium?
The InChIKey is BMLGMDLSOKTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N2/c1-9-11-20-29-25-35(7)32(34(5,6)27(29)4)24-18-23-30-26(3)33(31(19-10-2)36(30)8)28-21-16-14-12-13-15-17-22-28/h18,23-24,26-29,31,33H,9-17,19-22,25H2,1-8H3/q+1.
What are the key properties of 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium?
3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium has a molecular weight of 497.88 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 123585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).