10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide

C31H36BrN3O2S — CID 19020548

IUPAC10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide
SMILESCCCNC(=O)c1ccc2c(c1)N(C(C)C[N+]1(CC(=O)c3ccccc3)CCCC1)c1ccccc1S2.[Br-]
InChIInChI=1S/C31H35N3O2S.BrH/c1-3-17-32-31(36)25-15-16-30-27(20-25)33(26-13-7-8-14-29(26)37-30)23(2)21-34(18-9-10-19-34)22-28(35)24-11-5-4-6-12-24;/h4-8,11-16,20,23H,3,9-10,17-19,21-22H2,1-2H3;1H
InChIKeyRMGARDNLVKOXHZ-UHFFFAOYSA-N
MW594.62 g/mol
LogP3.32
Rot. Bonds9

About 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide

10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide (PubChem CID 19020548) has the molecular formula C31H36BrN3O2S and a molecular weight of 594.62 g/mol. Its IUPAC name is 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide.

Molecular Properties

Compound Name10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide
PubChem CID19020548
Molecular FormulaC31H36BrN3O2S
Molecular Weight594.62 g/mol
Exact Mass593.17
IUPAC Name10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide
SMILESCCCNC(=O)c1ccc2c(c1)N(C(C)C[N+]1(CC(=O)c3ccccc3)CCCC1)c1ccccc1S2.[Br-]
InChIInChI=1S/C31H35N3O2S.BrH/c1-3-17-32-31(36)25-15-16-30-27(20-25)33(26-13-7-8-14-29(26)37-30)23(2)21-34(18-9-10-19-34)22-28(35)24-11-5-4-6-12-24;/h4-8,11-16,20,23H,3,9-10,17-19,21-22H2,1-2H3;1H
InChIKeyRMGARDNLVKOXHZ-UHFFFAOYSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide?
The IUPAC name of 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide (CID 19020548) is 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide.
What is the SMILES notation for 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide?
The canonical SMILES for 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide is CCCNC(=O)c1ccc2c(c1)N(C(C)C[N+]1(CC(=O)c3ccccc3)CCCC1)c1ccccc1S2.[Br-].
What is the InChIKey of 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide?
The InChIKey is RMGARDNLVKOXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2S.BrH/c1-3-17-32-31(36)25-15-16-30-27(20-25)33(26-13-7-8-14-29(26)37-30)23(2)21-34(18-9-10-19-34)22-28(35)24-11-5-4-6-12-24;/h4-8,11-16,20,23H,3,9-10,17-19,21-22H2,1-2H3;1H.
What are the key properties of 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide?
10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide has a molecular weight of 594.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide is sourced from PubChem (CID 19020548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).