lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide

C28H27LiN2 — CID 100956444

IUPAClithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide
SMILES[Li+].c1ccc(C([N-][C@H]2CCN(Cc3ccc4ccccc4c3)C2)c2ccccc2)cc1
InChIInChI=1S/C28H27N2.Li/c1-3-10-24(11-4-1)28(25-12-5-2-6-13-25)29-27-17-18-30(21-27)20-22-15-16-23-9-7-8-14-26(23)19-22;/h1-16,19,27-28H,17-18,20-21H2;/q-1;+1/t27-;/m0./s1
InChIKeyAVHFENIIGMKKHI-YCBFMBTMSA-N
MW398.48 g/mol
LogP3.58
Rot. Bonds6

About lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide

lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide (PubChem CID 100956444) has the molecular formula C28H27LiN2 and a molecular weight of 398.48 g/mol. Its IUPAC name is lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide.

Molecular Properties

Compound Namelithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide
PubChem CID100956444
Molecular FormulaC28H27LiN2
Molecular Weight398.48 g/mol
Exact Mass398.23
IUPAC Namelithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide
SMILES[Li+].c1ccc(C([N-][C@H]2CCN(Cc3ccc4ccccc4c3)C2)c2ccccc2)cc1
InChIInChI=1S/C28H27N2.Li/c1-3-10-24(11-4-1)28(25-12-5-2-6-13-25)29-27-17-18-30(21-27)20-22-15-16-23-9-7-8-14-26(23)19-22;/h1-16,19,27-28H,17-18,20-21H2;/q-1;+1/t27-;/m0./s1
InChIKeyAVHFENIIGMKKHI-YCBFMBTMSA-N
XLogP3.58
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide?
The IUPAC name of lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide (CID 100956444) is lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide.
What is the SMILES notation for lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide?
The canonical SMILES for lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide is [Li+].c1ccc(C([N-][C@H]2CCN(Cc3ccc4ccccc4c3)C2)c2ccccc2)cc1.
What is the InChIKey of lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide?
The InChIKey is AVHFENIIGMKKHI-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H27N2.Li/c1-3-10-24(11-4-1)28(25-12-5-2-6-13-25)29-27-17-18-30(21-27)20-22-15-16-23-9-7-8-14-26(23)19-22;/h1-16,19,27-28H,17-18,20-21H2;/q-1;+1/t27-;/m0./s1.
What are the key properties of lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide?
lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide has a molecular weight of 398.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium benzhydryl-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]azanide is sourced from PubChem (CID 100956444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).