5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C34H52F3N5O7S — CID 87925195

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CC[N+]([O-])(C1CCN(C(=O)c3c(C)nc(S(C)=O)nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C32H51N5O5S.C2HF3O2/c1-5-6-12-26-22-36(21-25-10-8-7-9-11-25)31(39)42-32(26)15-19-37(40,20-16-32)27-13-17-35(18-14-27)29(38)28-23(2)33-30(43(4)41)34-24(28)3;3-2(4,5)1(6)7/h25-27H,5-22H2,1-4H3;(H,6,7)
InChIKeyAKXAEWFLOIRGDN-UHFFFAOYSA-N
MW731.88 g/mol
LogP5.75
Rot. Bonds8

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 87925195) has the molecular formula C34H52F3N5O7S and a molecular weight of 731.88 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID87925195
Molecular FormulaC34H52F3N5O7S
Molecular Weight731.88 g/mol
Exact Mass731.35
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CC[N+]([O-])(C1CCN(C(=O)c3c(C)nc(S(C)=O)nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C32H51N5O5S.C2HF3O2/c1-5-6-12-26-22-36(21-25-10-8-7-9-11-25)31(39)42-32(26)15-19-37(40,20-16-32)27-13-17-35(18-14-27)29(38)28-23(2)33-30(43(4)41)34-24(28)3;3-2(4,5)1(6)7/h25-27H,5-22H2,1-4H3;(H,6,7)
InChIKeyAKXAEWFLOIRGDN-UHFFFAOYSA-N
XLogP5.75
TPSA153.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 87925195) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CC[N+]([O-])(C1CCN(C(=O)c3c(C)nc(S(C)=O)nc3C)CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is AKXAEWFLOIRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O5S.C2HF3O2/c1-5-6-12-26-22-36(21-25-10-8-7-9-11-25)31(39)42-32(26)15-19-37(40,20-16-32)27-13-17-35(18-14-27)29(38)28-23(2)33-30(43(4)41)34-24(28)3;3-2(4,5)1(6)7/h25-27H,5-22H2,1-4H3;(H,6,7).
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 731.88 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87925195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).