methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate

C31H38N2O3 — CID 3086218

IUPACmethyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
SMILESCCN(CC)C1=C[C@@H]2Oc3cc(N(CC)CC)c(C)cc3C(c3ccccc3C(=O)OC)=C2C=C1C
InChIInChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1
InChIKeyCILQGDJCXHLODI-NDEPHWFRSA-N
MW486.66 g/mol
LogP6.38
Rot. Bonds8

About methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate

methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate (PubChem CID 3086218) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
PubChem CID3086218
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Namemethyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
SMILESCCN(CC)C1=C[C@@H]2Oc3cc(N(CC)CC)c(C)cc3C(c3ccccc3C(=O)OC)=C2C=C1C
InChIInChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1
InChIKeyCILQGDJCXHLODI-NDEPHWFRSA-N
XLogP6.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate with MolForge

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Related Compounds

Rhodamine B
CID 6694
rhodamine WT
CID 37718
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1)
CID 13806
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate
CID 13807
rhodamine 6G cation
CID 65211
Solvent Red 49
CID 62357
Rhodamine 640 Perchlorate
CID 153490
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
Rhodamine B Stearate
CID 61398
4-[3-[3-Tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11518525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The IUPAC name of methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate (CID 3086218) is methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate is CCN(CC)C1=C[C@@H]2Oc3cc(N(CC)CC)c(C)cc3C(c3ccccc3C(=O)OC)=C2C=C1C.
What is the InChIKey of methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The InChIKey is CILQGDJCXHLODI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1.
What are the key properties of methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate has a molecular weight of 486.66 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate is sourced from PubChem (CID 3086218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).