[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

C50H59N4O5+ — CID 52944257

IUPAC[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)Oc4cccc(CCN5CCN(c6ccccc6OC)CC5)c4)c4ccccc4C3(C)C)c(=O)oc2c1
InChIInChI=1S/C50H59N4O5/c1-6-52(7-2)40-25-23-38-35-39(49(56)59-46(38)36-40)24-26-47-50(3,4)42-18-10-11-19-43(42)54(47)28-14-8-9-22-48(55)58-41-17-15-16-37(34-41)27-29-51-30-32-53(33-31-51)44-20-12-13-21-45(44)57-5/h10-13,15-21,23-26,34-36H,6-9,14,22,27-33H2,1-5H3/q+1
InChIKeyVADVHCUUMVARLM-UHFFFAOYSA-N
MW796.05 g/mol
LogP9.27
Rot. Bonds17

About [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (PubChem CID 52944257) has the molecular formula C50H59N4O5+ and a molecular weight of 796.05 g/mol. Its IUPAC name is [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
PubChem CID52944257
Molecular FormulaC50H59N4O5+
Molecular Weight796.05 g/mol
Exact Mass795.45
IUPAC Name[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)Oc4cccc(CCN5CCN(c6ccccc6OC)CC5)c4)c4ccccc4C3(C)C)c(=O)oc2c1
InChIInChI=1S/C50H59N4O5/c1-6-52(7-2)40-25-23-38-35-39(49(56)59-46(38)36-40)24-26-47-50(3,4)42-18-10-11-19-43(42)54(47)28-14-8-9-22-48(55)58-41-17-15-16-37(34-41)27-29-51-30-32-53(33-31-51)44-20-12-13-21-45(44)57-5/h10-13,15-21,23-26,34-36H,6-9,14,22,27-33H2,1-5H3/q+1
InChIKeyVADVHCUUMVARLM-UHFFFAOYSA-N
XLogP9.27
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.05
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 123729160
1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) 4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoate
CID 57420171
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 155344453
6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
CID 173237871
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 13343526
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid
CID 102162945

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The IUPAC name of [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (CID 52944257) is [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.
What is the SMILES notation for [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The canonical SMILES for [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)Oc4cccc(CCN5CCN(c6ccccc6OC)CC5)c4)c4ccccc4C3(C)C)c(=O)oc2c1.
What is the InChIKey of [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The InChIKey is VADVHCUUMVARLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N4O5/c1-6-52(7-2)40-25-23-38-35-39(49(56)59-46(38)36-40)24-26-47-50(3,4)42-18-10-11-19-43(42)54(47)28-14-8-9-22-48(55)58-41-17-15-16-37(34-41)27-29-51-30-32-53(33-31-51)44-20-12-13-21-45(44)57-5/h10-13,15-21,23-26,34-36H,6-9,14,22,27-33H2,1-5H3/q+1.
What are the key properties of [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate has a molecular weight of 796.05 g/mol, XLogP of 9.27, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 52944257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).