N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine

C31H43N6O2+ — CID 91185010

IUPACN,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine
SMILESC=[N+]1C(CN(C)CCOC(c2ccccc2)c2ccnn2C)C=C(C(OCCN(C)C)c2ccccc2)N1C
InChIInChI=1S/C31H43N6O2/c1-33(2)19-21-38-31(26-15-11-8-12-16-26)29-23-27(36(5)37(29)6)24-34(3)20-22-39-30(25-13-9-7-10-14-25)28-17-18-32-35(28)4/h7-18,23,27,30-31H,5,19-22,24H2,1-4,6H3/q+1
InChIKeyORJREVLEFNKZHZ-UHFFFAOYSA-N
MW531.73 g/mol
LogP3.60
Rot. Bonds14

About N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine

N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine (PubChem CID 91185010) has the molecular formula C31H43N6O2+ and a molecular weight of 531.73 g/mol. Its IUPAC name is N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine
PubChem CID91185010
Molecular FormulaC31H43N6O2+
Molecular Weight531.73 g/mol
Exact Mass531.34
IUPAC NameN,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine
SMILESC=[N+]1C(CN(C)CCOC(c2ccccc2)c2ccnn2C)C=C(C(OCCN(C)C)c2ccccc2)N1C
InChIInChI=1S/C31H43N6O2/c1-33(2)19-21-38-31(26-15-11-8-12-16-26)29-23-27(36(5)37(29)6)24-34(3)20-22-39-30(25-13-9-7-10-14-25)28-17-18-32-35(28)4/h7-18,23,27,30-31H,5,19-22,24H2,1-4,6H3/q+1
InChIKeyORJREVLEFNKZHZ-UHFFFAOYSA-N
XLogP3.60
TPSA49.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine (CID 91185010) is N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine is C=[N+]1C(CN(C)CCOC(c2ccccc2)c2ccnn2C)C=C(C(OCCN(C)C)c2ccccc2)N1C.
What is the InChIKey of N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine?
The InChIKey is ORJREVLEFNKZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N6O2/c1-33(2)19-21-38-31(26-15-11-8-12-16-26)29-23-27(36(5)37(29)6)24-34(3)20-22-39-30(25-13-9-7-10-14-25)28-17-18-32-35(28)4/h7-18,23,27,30-31H,5,19-22,24H2,1-4,6H3/q+1.
What are the key properties of N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine?
N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine has a molecular weight of 531.73 g/mol, XLogP of 3.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine is sourced from PubChem (CID 91185010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).