2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide

C26H36N3OS+ — CID 67866359

IUPAC2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide
SMILESCC(C)CCc1ccc2c(c1C(N)=O)N(C(C)C[N+]1(C)CCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3OS/c1-18(2)11-12-20-13-14-23-25(24(20)26(27)30)28(21-9-5-6-10-22(21)31-23)19(3)17-29(4)15-7-8-16-29/h5-6,9-10,13-14,18-19H,7-8,11-12,15-17H2,1-4H3,(H-,27,30)/p+1
InChIKeyBURGBCRLWLNTJB-UHFFFAOYSA-O
MW438.66 g/mol
LogP5.61
Rot. Bonds7

About 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide

2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide (PubChem CID 67866359) has the molecular formula C26H36N3OS+ and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide
PubChem CID67866359
Molecular FormulaC26H36N3OS+
Molecular Weight438.66 g/mol
Exact Mass438.26
IUPAC Name2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide
SMILESCC(C)CCc1ccc2c(c1C(N)=O)N(C(C)C[N+]1(C)CCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3OS/c1-18(2)11-12-20-13-14-23-25(24(20)26(27)30)28(21-9-5-6-10-22(21)31-23)19(3)17-29(4)15-7-8-16-29/h5-6,9-10,13-14,18-19H,7-8,11-12,15-17H2,1-4H3,(H-,27,30)/p+1
InChIKeyBURGBCRLWLNTJB-UHFFFAOYSA-O
XLogP5.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
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 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide (CID 67866359) is 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide is CC(C)CCc1ccc2c(c1C(N)=O)N(C(C)C[N+]1(C)CCCC1)c1ccccc1S2.
What is the InChIKey of 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide?
The InChIKey is BURGBCRLWLNTJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N3OS/c1-18(2)11-12-20-13-14-23-25(24(20)26(27)30)28(21-9-5-6-10-22(21)31-23)19(3)17-29(4)15-7-8-16-29/h5-6,9-10,13-14,18-19H,7-8,11-12,15-17H2,1-4H3,(H-,27,30)/p+1.
What are the key properties of 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide?
2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide is sourced from PubChem (CID 67866359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).