methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate

C29H30N3O4S+ — CID 122522306

IUPACmethyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=C\c2ccc3cc([N+](=O)[O-])ccc3[n+]2C)/C=C2/Sc3ccccc3N2C)CC1
InChIInChI=1S/C29H30N3O4S/c1-30-23(13-12-21-16-24(32(34)35)14-15-25(21)30)17-22(19-8-10-20(11-9-19)29(33)36-3)18-28-31(2)26-6-4-5-7-27(26)37-28/h4-7,12-20H,8-11H2,1-3H3/q+1
InChIKeyZQGOZWDEXDDQJK-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.02
Rot. Bonds5

About methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate

methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate (PubChem CID 122522306) has the molecular formula C29H30N3O4S+ and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate
PubChem CID122522306
Molecular FormulaC29H30N3O4S+
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Namemethyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=C\c2ccc3cc([N+](=O)[O-])ccc3[n+]2C)/C=C2/Sc3ccccc3N2C)CC1
InChIInChI=1S/C29H30N3O4S/c1-30-23(13-12-21-16-24(32(34)35)14-15-25(21)30)17-22(19-8-10-20(11-9-19)29(33)36-3)18-28-31(2)26-6-4-5-7-27(26)37-28/h4-7,12-20H,8-11H2,1-3H3/q+1
InChIKeyZQGOZWDEXDDQJK-UHFFFAOYSA-N
XLogP6.02
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate (CID 122522306) is methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=C\c2ccc3cc([N+](=O)[O-])ccc3[n+]2C)/C=C2/Sc3ccccc3N2C)CC1.
What is the InChIKey of methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate?
The InChIKey is ZQGOZWDEXDDQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3O4S/c1-30-23(13-12-21-16-24(32(34)35)14-15-25(21)30)17-22(19-8-10-20(11-9-19)29(33)36-3)18-28-31(2)26-6-4-5-7-27(26)37-28/h4-7,12-20H,8-11H2,1-3H3/q+1.
What are the key properties of methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate?
methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methyl-6-nitroquinolin-1-ium-2-yl)prop-1-en-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122522306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).