1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine

C30H30F2N3O4+ — CID 18438162

IUPAC1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine
SMILESCCCC[n+]1c(-c2ccccc2)[nH]c(C(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29F2N3O4/c1-2-3-13-35-22(28(29(31)32)34-30(35)19-7-5-4-6-8-19)16-33-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,29,33H,2-3,13,16-18H2,1H3/p+1
InChIKeyKACVJLPXUIKEMW-UHFFFAOYSA-O
MW534.58 g/mol
LogP6.04
Rot. Bonds10

About 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine

1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine (PubChem CID 18438162) has the molecular formula C30H30F2N3O4+ and a molecular weight of 534.58 g/mol. Its IUPAC name is 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine
PubChem CID18438162
Molecular FormulaC30H30F2N3O4+
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine
SMILESCCCC[n+]1c(-c2ccccc2)[nH]c(C(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29F2N3O4/c1-2-3-13-35-22(28(29(31)32)34-30(35)19-7-5-4-6-8-19)16-33-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,29,33H,2-3,13,16-18H2,1H3/p+1
InChIKeyKACVJLPXUIKEMW-UHFFFAOYSA-O
XLogP6.04
TPSA68.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Leucettamine A
CID 10021742
SB-505124
CID 9858940
Ndt-9513727
CID 10210160
2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
CID 11562562
8-Benzo(1,3)Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
CID 448976
N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
CID 24970311
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
2-(5-benzo(1,3)dioxol-5-yl-2-tert-butyl-3H-imidazol-4-yl)-6-methylpyridine hydrochloride
CID 16079009
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzonitrile
CID 16731413
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzonitrile
CID 16731414
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-ylamino)methyl)benzonitrile
CID 16731722
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzonitrile
CID 16731728

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine?
The IUPAC name of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine (CID 18438162) is 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine.
What is the SMILES notation for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine?
The canonical SMILES for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine is CCCC[n+]1c(-c2ccccc2)[nH]c(C(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine?
The InChIKey is KACVJLPXUIKEMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29F2N3O4/c1-2-3-13-35-22(28(29(31)32)34-30(35)19-7-5-4-6-8-19)16-33-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,29,33H,2-3,13,16-18H2,1H3/p+1.
What are the key properties of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine?
1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine has a molecular weight of 534.58 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine is sourced from PubChem (CID 18438162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).