2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium

C22H34N+ — CID 162436232

IUPAC2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
SMILESC=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1.CC(C)C
InChIInChI=1S/C18H24N.C4H10/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18;1-4(2)3/h7-11,13H,1-2,12H2,3-6H3;4H,1-3H3/q+1;/b16-15+;
InChIKeyKKNDHWYQAGQGQO-GEEYTBSJSA-N
MW312.52 g/mol
LogP4.00
Rot. Bonds2

About 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium

2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium (PubChem CID 162436232) has the molecular formula C22H34N+ and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
PubChem CID162436232
Molecular FormulaC22H34N+
Molecular Weight312.52 g/mol
Exact Mass312.27
IUPAC Name2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
SMILESC=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1.CC(C)C
InChIInChI=1S/C18H24N.C4H10/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18;1-4(2)3/h7-11,13H,1-2,12H2,3-6H3;4H,1-3H3/q+1;/b16-15+;
InChIKeyKKNDHWYQAGQGQO-GEEYTBSJSA-N
XLogP4.00
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium with MolForge

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Related Compounds

4-ethenyl-6-ethyl-1-ethylidene-5,5-dimethyl-6-prop-1-en-2-yl-2H-pyridin-1-ium
CID 123655964
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
CID 162436202
4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
CID 162436203
1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
CID 162436233

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The IUPAC name of 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium (CID 162436232) is 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium.
What is the SMILES notation for 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The canonical SMILES for 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium is C=C/C(=c1/ccccc1=C)C1(C)C=[N+](C)C(C)(C)C1.CC(C)C.
What is the InChIKey of 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
The InChIKey is KKNDHWYQAGQGQO-GEEYTBSJSA-N. The full InChI is InChI=1S/C18H24N.C4H10/c1-7-16(15-11-9-8-10-14(15)2)18(5)12-17(3,4)19(6)13-18;1-4(2)3/h7-11,13H,1-2,12H2,3-6H3;4H,1-3H3/q+1;/b16-15+;.
What are the key properties of 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium?
2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium has a molecular weight of 312.52 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium is sourced from PubChem (CID 162436232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).