[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate

C48H65N2O3+ — CID 135139158

IUPAC[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate
SMILESCc1cc(OC(=O)C[n+]2c(/C=C/c3ccc(N(C)C)cc3)ccc3ccccc32)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C48H65N2O3/c1-35(2)14-11-15-36(3)16-12-17-37(4)18-13-30-48(6)31-29-41-33-44(32-38(5)47(41)53-48)52-46(51)34-50-43(28-24-40-19-9-10-20-45(40)50)27-23-39-21-25-42(26-22-39)49(7)8/h9-10,19-28,32-33,35-37H,11-18,29-31,34H2,1-8H3/q+1
InChIKeyUAEILNPBPGACLN-UHFFFAOYSA-N
MW718.06 g/mol
LogP11.80
Rot. Bonds18

About [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate

[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate (PubChem CID 135139158) has the molecular formula C48H65N2O3+ and a molecular weight of 718.06 g/mol. Its IUPAC name is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate
PubChem CID135139158
Molecular FormulaC48H65N2O3+
Molecular Weight718.06 g/mol
Exact Mass717.50
IUPAC Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate
SMILESCc1cc(OC(=O)C[n+]2c(/C=C/c3ccc(N(C)C)cc3)ccc3ccccc32)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C48H65N2O3/c1-35(2)14-11-15-36(3)16-12-17-37(4)18-13-30-48(6)31-29-41-33-44(32-38(5)47(41)53-48)52-46(51)34-50-43(28-24-40-19-9-10-20-45(40)50)27-23-39-21-25-42(26-22-39)49(7)8/h9-10,19-28,32-33,35-37H,11-18,29-31,34H2,1-8H3/q+1
InChIKeyUAEILNPBPGACLN-UHFFFAOYSA-N
XLogP11.80
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.06
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate?
The IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate (CID 135139158) is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate.
What is the SMILES notation for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate?
The canonical SMILES for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate is Cc1cc(OC(=O)C[n+]2c(/C=C/c3ccc(N(C)C)cc3)ccc3ccccc32)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate?
The InChIKey is UAEILNPBPGACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N2O3/c1-35(2)14-11-15-36(3)16-12-17-37(4)18-13-30-48(6)31-29-41-33-44(32-38(5)47(41)53-48)52-46(51)34-50-43(28-24-40-19-9-10-20-45(40)50)27-23-39-21-25-42(26-22-39)49(7)8/h9-10,19-28,32-33,35-37H,11-18,29-31,34H2,1-8H3/q+1.
What are the key properties of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate?
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate has a molecular weight of 718.06 g/mol, XLogP of 11.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate is sourced from PubChem (CID 135139158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).