1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium

C28H34N+ — CID 167496233

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=CC(c2cccc3ccccc23)CC1(C)C
InChIInChI=1S/C28H34N/c1-19(2)23-14-10-15-24(20(3)4)27(23)29-18-22(17-28(29,5)6)26-16-9-12-21-11-7-8-13-25(21)26/h7-16,18-20,22H,17H2,1-6H3/q+1
InChIKeyHOTLOIALRIJDQI-UHFFFAOYSA-N
MW384.59 g/mol
LogP7.77
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium

1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium (PubChem CID 167496233) has the molecular formula C28H34N+ and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium
PubChem CID167496233
Molecular FormulaC28H34N+
Molecular Weight384.59 g/mol
Exact Mass384.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=CC(c2cccc3ccccc23)CC1(C)C
InChIInChI=1S/C28H34N/c1-19(2)23-14-10-15-24(20(3)4)27(23)29-18-22(17-28(29,5)6)26-16-9-12-21-11-7-8-13-25(21)26/h7-16,18-20,22H,17H2,1-6H3/q+1
InChIKeyHOTLOIALRIJDQI-UHFFFAOYSA-N
XLogP7.77
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate
CID 119026240
1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium
CID 167496229
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
butane;1-propan-2-ylnaphthalene
CID 157253186
1-propan-2-ylphenanthrene
CID 12628671
1-[2-(2,2-dimethylcyclopropyl)phenyl]naphthalene
CID 175297840
1-(1-chloro-2-cyclopropylpropyl)naphthalene
CID 83148466
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
2,2-dimethyl-3-naphthalen-1-yloxirane
CID 116864134
(2,2-dimethyl-1-naphthalen-1-ylcyclopropyl)methanol
CID 116842745
(4,4-dimethylcyclohexyl)-naphthalen-1-ylmethanamine
CID 65391024

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium (CID 167496233) is 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium is CC(C)c1cccc(C(C)C)c1[N+]1=CC(c2cccc3ccccc23)CC1(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium?
The InChIKey is HOTLOIALRIJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N/c1-19(2)23-14-10-15-24(20(3)4)27(23)29-18-22(17-28(29,5)6)26-16-9-12-21-11-7-8-13-25(21)26/h7-16,18-20,22H,17H2,1-6H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium?
1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium has a molecular weight of 384.59 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 167496233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).