2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate

C36H42N3O4+ — CID 135141637

IUPAC2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)C(=O)c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C36H42N3O4/c1-6-38(7-2)26-15-17-30-32(23-26)43-33-24-27(39-19-11-8-12-20-39)16-18-31(33)34(30)28-13-9-10-14-29(28)35(40)37(5)21-22-42-36(41)25(3)4/h9-10,13-18,23-24H,3,6-8,11-12,19-22H2,1-2,4-5H3/q+1
InChIKeyJVWXNYWZIUXFRS-UHFFFAOYSA-N
MW580.75 g/mol
LogP6.20
Rot. Bonds9

About 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate

2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate (PubChem CID 135141637) has the molecular formula C36H42N3O4+ and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
PubChem CID135141637
Molecular FormulaC36H42N3O4+
Molecular Weight580.75 g/mol
Exact Mass580.32
IUPAC Name2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)C(=O)c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C36H42N3O4/c1-6-38(7-2)26-15-17-30-32(23-26)43-33-24-27(39-19-11-8-12-20-39)16-18-31(33)34(30)28-13-9-10-14-29(28)35(40)37(5)21-22-42-36(41)25(3)4/h9-10,13-18,23-24H,3,6-8,11-12,19-22H2,1-2,4-5H3/q+1
InChIKeyJVWXNYWZIUXFRS-UHFFFAOYSA-N
XLogP6.20
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel
CID 164543975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate (CID 135141637) is 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)C(=O)c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N(CC)CC)ccc12.
What is the InChIKey of 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is JVWXNYWZIUXFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N3O4/c1-6-38(7-2)26-15-17-30-32(23-26)43-33-24-27(39-19-11-8-12-20-39)16-18-31(33)34(30)28-13-9-10-14-29(28)35(40)37(5)21-22-42-36(41)25(3)4/h9-10,13-18,23-24H,3,6-8,11-12,19-22H2,1-2,4-5H3/q+1.
What are the key properties of 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate?
2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 580.75 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 135141637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).