1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine

C30H30N3OS+ — CID 59482918

IUPAC1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(C)C)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C30H30N3OS/c1-31(2)28-17-23(18-29-32-16-8-12-22-11-7-13-27(35-29)30(22)32)25-15-14-24(34-3)19-26(25)33(28)20-21-9-5-4-6-10-21/h4-7,9-11,13-15,17-19H,8,12,16,20H2,1-3H3/q+1
InChIKeyLBMIVQKIVXBIOH-UHFFFAOYSA-N
MW480.66 g/mol
LogP6.11
Rot. Bonds5

About 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine

1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine (PubChem CID 59482918) has the molecular formula C30H30N3OS+ and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine.

Molecular Properties

Compound Name1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine
PubChem CID59482918
Molecular FormulaC30H30N3OS+
Molecular Weight480.66 g/mol
Exact Mass480.21
IUPAC Name1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(C)C)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C30H30N3OS/c1-31(2)28-17-23(18-29-32-16-8-12-22-11-7-13-27(35-29)30(22)32)25-15-14-24(34-3)19-26(25)33(28)20-21-9-5-4-6-10-21/h4-7,9-11,13-15,17-19H,8,12,16,20H2,1-3H3/q+1
InChIKeyLBMIVQKIVXBIOH-UHFFFAOYSA-N
XLogP6.11
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?
The IUPAC name of 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine (CID 59482918) is 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine.
What is the SMILES notation for 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?
The canonical SMILES for 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine is COc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(C)C)[n+](Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?
The InChIKey is LBMIVQKIVXBIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N3OS/c1-31(2)28-17-23(18-29-32-16-8-12-22-11-7-13-27(35-29)30(22)32)25-15-14-24(34-3)19-26(25)33(28)20-21-9-5-4-6-10-21/h4-7,9-11,13-15,17-19H,8,12,16,20H2,1-3H3/q+1.
What are the key properties of 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?
1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine has a molecular weight of 480.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-methoxy-N,N-dimethyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine is sourced from PubChem (CID 59482918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).