cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium

C33H38N5S2+ — CID 68631133

IUPACcyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
SMILESC1CCCC1.C[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21
InChIInChI=1S/C28H28N5S2.C5H10/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32;1-2-4-5-3-1/h3-16H,17-20H2,1-2H3;1-5H2/q+1;
InChIKeyVZJWSWGMPKJMNK-UHFFFAOYSA-N
MW568.84 g/mol
LogP8.41
Rot. Bonds6

About cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium

cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium (PubChem CID 68631133) has the molecular formula C33H38N5S2+ and a molecular weight of 568.84 g/mol. Its IUPAC name is cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium.

Molecular Properties

Compound Namecyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
PubChem CID68631133
Molecular FormulaC33H38N5S2+
Molecular Weight568.84 g/mol
Exact Mass568.26
IUPAC Namecyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
SMILESC1CCCC1.C[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21
InChIInChI=1S/C28H28N5S2.C5H10/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32;1-2-4-5-3-1/h3-16H,17-20H2,1-2H3;1-5H2/q+1;
InChIKeyVZJWSWGMPKJMNK-UHFFFAOYSA-N
XLogP8.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The IUPAC name of cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium (CID 68631133) is cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium.
What is the SMILES notation for cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The canonical SMILES for cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium is C1CCCC1.C[N+](C)(CCN1c2ccccc2Sc2cccnc21)CCN1c2ccccc2Sc2cccnc21.
What is the InChIKey of cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
The InChIKey is VZJWSWGMPKJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N5S2.C5H10/c1-33(2,19-17-31-21-9-3-5-11-23(21)34-25-13-7-15-29-27(25)31)20-18-32-22-10-4-6-12-24(22)35-26-14-8-16-30-28(26)32;1-2-4-5-3-1/h3-16H,17-20H2,1-2H3;1-5H2/q+1;.
What are the key properties of cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium?
cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium has a molecular weight of 568.84 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium is sourced from PubChem (CID 68631133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).