4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium

C30H33N2O2+ — CID 23766699

IUPAC4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2n(c3ccccc13)CC[N+]2(C)C
InChIInChI=1S/C30H33N2O2/c1-6-25(29-26-9-7-8-10-27(26)31-19-20-32(2,3)30(29)31)28(21-11-15-23(33-4)16-12-21)22-13-17-24(34-5)18-14-22/h7-18H,6,19-20H2,1-5H3/q+1
InChIKeyBRIPDLNRRLGBON-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.61
Rot. Bonds6

About 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium

4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium (PubChem CID 23766699) has the molecular formula C30H33N2O2+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium.

Molecular Properties

Compound Name4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium
PubChem CID23766699
Molecular FormulaC30H33N2O2+
Molecular Weight453.61 g/mol
Exact Mass453.25
IUPAC Name4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2n(c3ccccc13)CC[N+]2(C)C
InChIInChI=1S/C30H33N2O2/c1-6-25(29-26-9-7-8-10-27(26)31-19-20-32(2,3)30(29)31)28(21-11-15-23(33-4)16-12-21)22-13-17-24(34-5)18-14-22/h7-18H,6,19-20H2,1-5H3/q+1
InChIKeyBRIPDLNRRLGBON-UHFFFAOYSA-N
XLogP6.61
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium?
The IUPAC name of 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium (CID 23766699) is 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium.
What is the SMILES notation for 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium?
The canonical SMILES for 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium is CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2n(c3ccccc13)CC[N+]2(C)C.
What is the InChIKey of 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium?
The InChIKey is BRIPDLNRRLGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O2/c1-6-25(29-26-9-7-8-10-27(26)31-19-20-32(2,3)30(29)31)28(21-11-15-23(33-4)16-12-21)22-13-17-24(34-5)18-14-22/h7-18H,6,19-20H2,1-5H3/q+1.
What are the key properties of 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium?
4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium has a molecular weight of 453.61 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-3,3-dimethyl-1,2-dihydroimidazo[1,2-a]indol-3-ium is sourced from PubChem (CID 23766699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).