butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium

C23H42N+ — CID 123398825

IUPACbutylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
SMILESC=C(C1CC(/[N+](C)=C/CCC)C(C)C=C1CC)C(C)C(C)CCC
InChIInChI=1S/C23H42N/c1-9-12-14-24(8)23-16-22(21(11-3)15-18(23)5)20(7)19(6)17(4)13-10-2/h14-15,17-19,22-23H,7,9-13,16H2,1-6,8H3/q+1/b24-14+
InChIKeyCZWYGOJMSSOXQJ-ZVHZXABRSA-N
MW332.60 g/mol
LogP6.49
Rot. Bonds9

About butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium

butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium (PubChem CID 123398825) has the molecular formula C23H42N+ and a molecular weight of 332.60 g/mol. Its IUPAC name is butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium.

Molecular Properties

Compound Namebutylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
PubChem CID123398825
Molecular FormulaC23H42N+
Molecular Weight332.60 g/mol
Exact Mass332.33
IUPAC Namebutylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
SMILESC=C(C1CC(/[N+](C)=C/CCC)C(C)C=C1CC)C(C)C(C)CCC
InChIInChI=1S/C23H42N/c1-9-12-14-24(8)23-16-22(21(11-3)15-18(23)5)20(7)19(6)17(4)13-10-2/h14-15,17-19,22-23H,7,9-13,16H2,1-6,8H3/q+1/b24-14+
InChIKeyCZWYGOJMSSOXQJ-ZVHZXABRSA-N
XLogP6.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
1-(3,3-Dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
CID 57077910
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CID 70961241
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CID 89973111
8-(7-Bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene
CID 91077872
2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine
CID 91307077
2-(3-Ethyl-4,5-dimethylcyclohexen-1-yl)-2,5-dihydropyridine
CID 91334885
2,3,5,8,9,10-hexamethyl-N-propan-2-yltridec-4-en-1-imine
CID 123504857
12-(ethylideneamino)-N,N,10,11-tetramethyldodec-9-en-2-amine
CID 123603822

Frequently Asked Questions

What is the IUPAC name of butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium?
The IUPAC name of butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium (CID 123398825) is butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium.
What is the SMILES notation for butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium?
The canonical SMILES for butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium is C=C(C1CC(/[N+](C)=C/CCC)C(C)C=C1CC)C(C)C(C)CCC.
What is the InChIKey of butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium?
The InChIKey is CZWYGOJMSSOXQJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H42N/c1-9-12-14-24(8)23-16-22(21(11-3)15-18(23)5)20(7)19(6)17(4)13-10-2/h14-15,17-19,22-23H,7,9-13,16H2,1-6,8H3/q+1/b24-14+.
What are the key properties of butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium?
butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium has a molecular weight of 332.60 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium is sourced from PubChem (CID 123398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).