1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium

C30H42N2+2 — CID 123713079

IUPAC1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium
SMILESC=CCC(CC)c1cc(C)c([N+]2=C(c3ccccc3C(C)(CC)CC)[N+](C)=C2C)c(C)c1
InChIInChI=1S/C30H42N2/c1-10-16-24(11-2)25-19-21(5)28(22(6)20-25)32-23(7)31(9)29(32)26-17-14-15-18-27(26)30(8,12-3)13-4/h10,14-15,17-20,24H,1,11-13,16H2,2-9H3/q+2
InChIKeyMQRYTCIUXLBKMH-UHFFFAOYSA-N
MW430.68 g/mol
LogP7.62
Rot. Bonds9

About 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium

1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium (PubChem CID 123713079) has the molecular formula C30H42N2+2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium.

Molecular Properties

Compound Name1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium
PubChem CID123713079
Molecular FormulaC30H42N2+2
Molecular Weight430.68 g/mol
Exact Mass430.33
IUPAC Name1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium
SMILESC=CCC(CC)c1cc(C)c([N+]2=C(c3ccccc3C(C)(CC)CC)[N+](C)=C2C)c(C)c1
InChIInChI=1S/C30H42N2/c1-10-16-24(11-2)25-19-21(5)28(22(6)20-25)32-23(7)31(9)29(32)26-17-14-15-18-27(26)30(8,12-3)13-4/h10,14-15,17-20,24H,1,11-13,16H2,2-9H3/q+2
InChIKeyMQRYTCIUXLBKMH-UHFFFAOYSA-N
XLogP7.62
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium?
The IUPAC name of 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium (CID 123713079) is 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium.
What is the SMILES notation for 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium?
The canonical SMILES for 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium is C=CCC(CC)c1cc(C)c([N+]2=C(c3ccccc3C(C)(CC)CC)[N+](C)=C2C)c(C)c1.
What is the InChIKey of 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium?
The InChIKey is MQRYTCIUXLBKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2/c1-10-16-24(11-2)25-19-21(5)28(22(6)20-25)32-23(7)31(9)29(32)26-17-14-15-18-27(26)30(8,12-3)13-4/h10,14-15,17-20,24H,1,11-13,16H2,2-9H3/q+2.
What are the key properties of 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium?
1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium has a molecular weight of 430.68 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hex-5-en-3-yl-2,6-dimethylphenyl)-2,3-dimethyl-4-[2-(3-methylpentan-3-yl)phenyl]-1,3-diazete-1,3-diium is sourced from PubChem (CID 123713079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).