sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

C31H35ClNNaO4 — CID 77098502

IUPACsodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.Cl.[Na+]
InChIInChI=1S/C17H21NO.C14H14O3.ClH.Na/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;;/h3-12,17H,13-14H2,1-2H3;3-9H,1-2H3,(H,15,16);1H;/q;;;+1/p-1/t;9-;;/m.0../s1
InChIKeyWSFILTBMEHKQFJ-DBQHITQZSA-M
MW544.07 g/mol
LogP2.48
Rot. Bonds9

About sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 77098502) has the molecular formula C31H35ClNNaO4 and a molecular weight of 544.07 g/mol. Its IUPAC name is sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namesodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
PubChem CID77098502
Molecular FormulaC31H35ClNNaO4
Molecular Weight544.07 g/mol
Exact Mass543.22
IUPAC Namesodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.Cl.[Na+]
InChIInChI=1S/C17H21NO.C14H14O3.ClH.Na/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;;/h3-12,17H,13-14H2,1-2H3;3-9H,1-2H3,(H,15,16);1H;/q;;;+1/p-1/t;9-;;/m.0../s1
InChIKeyWSFILTBMEHKQFJ-DBQHITQZSA-M
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The IUPAC name of sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (CID 77098502) is sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The canonical SMILES for sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is CN(C)CCOC(c1ccccc1)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.Cl.[Na+].
What is the InChIKey of sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The InChIKey is WSFILTBMEHKQFJ-DBQHITQZSA-M. The full InChI is InChI=1S/C17H21NO.C14H14O3.ClH.Na/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;;/h3-12,17H,13-14H2,1-2H3;3-9H,1-2H3,(H,15,16);1H;/q;;;+1/p-1/t;9-;;/m.0../s1.
What are the key properties of sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 544.07 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-benzhydryloxy-N,N-dimethylethanamine;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 77098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).