2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium

C52H72Br2N3O14+ — CID 11389166

IUPAC2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12)OC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12
InChIInChI=1S/C52H71Br2N3O14/c1-57(2,3)32-38(69-52(65)56-25-21-17-13-9-5-7-11-15-19-23-48(61)67-34-37-27-50(63)71-46-31-44(59)42(54)29-40(37)46)35-68-51(64)55-24-20-16-12-8-4-6-10-14-18-22-47(60)66-33-36-26-49(62)70-45-30-43(58)41(53)28-39(36)45/h26-31,38H,4-25,32-35H2,1-3H3,(H3-,55,56,58,59,62,63,64,65)/p+1
InChIKeyHCJFGZXHANWKIS-UHFFFAOYSA-O
MW1122.96 g/mol
LogP10.95
Rot. Bonds33

About 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium

2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium (PubChem CID 11389166) has the molecular formula C52H72Br2N3O14+ and a molecular weight of 1122.96 g/mol. Its IUPAC name is 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium
PubChem CID11389166
Molecular FormulaC52H72Br2N3O14+
Molecular Weight1122.96 g/mol
Exact Mass1120.34
IUPAC Name2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12)OC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12
InChIInChI=1S/C52H71Br2N3O14/c1-57(2,3)32-38(69-52(65)56-25-21-17-13-9-5-7-11-15-19-23-48(61)67-34-37-27-50(63)71-46-31-44(59)42(54)29-40(37)46)35-68-51(64)55-24-20-16-12-8-4-6-10-14-18-22-47(60)66-33-36-26-49(62)70-45-30-43(58)41(53)28-39(36)45/h26-31,38H,4-25,32-35H2,1-3H3,(H3-,55,56,58,59,62,63,64,65)/p+1
InChIKeyHCJFGZXHANWKIS-UHFFFAOYSA-O
XLogP10.95
TPSA230.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.96
LogP ≤ 510.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium with MolForge

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
6-bromo-7-hydroxy-4-propylchromen-2-one
CID 169006573
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
6-bromo-4-(diazenylmethyl)-7-hydroxychromen-2-one
CID 90809598
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium?
The IUPAC name of 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium (CID 11389166) is 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium.
What is the SMILES notation for 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium?
The canonical SMILES for 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium is C[N+](C)(C)CC(COC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12)OC(=O)NCCCCCCCCCCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12.
What is the InChIKey of 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium?
The InChIKey is HCJFGZXHANWKIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H71Br2N3O14/c1-57(2,3)32-38(69-52(65)56-25-21-17-13-9-5-7-11-15-19-23-48(61)67-34-37-27-50(63)71-46-31-44(59)42(54)29-40(37)46)35-68-51(64)55-24-20-16-12-8-4-6-10-14-18-22-47(60)66-33-36-26-49(62)70-45-30-43(58)41(53)28-39(36)45/h26-31,38H,4-25,32-35H2,1-3H3,(H3-,55,56,58,59,62,63,64,65)/p+1.
What are the key properties of 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium?
2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium has a molecular weight of 1122.96 g/mol, XLogP of 10.95, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[12-[(6-bromo-7-hydroxy-2-oxochromen-4-yl)methoxy]-12-oxododecyl]carbamoyloxy]propyl-trimethylazanium is sourced from PubChem (CID 11389166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).