1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride

C46H53Cl3O — CID 158310697

IUPAC1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride
SMILESCc1cccc(C(Cl)CCC[C@H](C)c2cccc3ccccc23)c1.Cc1cccc(C(O)CCC[C@H](C)c2cccc3ccccc23)c1.Cl.Cl
InChIInChI=1S/C23H25Cl.C23H26O.2ClH/c2*1-17-8-5-12-20(16-17)23(24)15-6-9-18(2)21-14-7-11-19-10-3-4-13-22(19)21;;/h3-5,7-8,10-14,16,18,23H,6,9,15H2,1-2H3;3-5,7-8,10-14,16,18,23-24H,6,9,15H2,1-2H3;2*1H/t2*18-,23?;;/m00../s1
InChIKeyLEDCCRKSDLCMNF-CGXXXZCBSA-N
MW728.29 g/mol
LogP14.40
Rot. Bonds12

About 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride

1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride (PubChem CID 158310697) has the molecular formula C46H53Cl3O and a molecular weight of 728.29 g/mol. Its IUPAC name is 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride
PubChem CID158310697
Molecular FormulaC46H53Cl3O
Molecular Weight728.29 g/mol
Exact Mass726.32
IUPAC Name1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride
SMILESCc1cccc(C(Cl)CCC[C@H](C)c2cccc3ccccc23)c1.Cc1cccc(C(O)CCC[C@H](C)c2cccc3ccccc23)c1.Cl.Cl
InChIInChI=1S/C23H25Cl.C23H26O.2ClH/c2*1-17-8-5-12-20(16-17)23(24)15-6-9-18(2)21-14-7-11-19-10-3-4-13-22(19)21;;/h3-5,7-8,10-14,16,18,23H,6,9,15H2,1-2H3;3-5,7-8,10-14,16,18,23-24H,6,9,15H2,1-2H3;2*1H/t2*18-,23?;;/m00../s1
InChIKeyLEDCCRKSDLCMNF-CGXXXZCBSA-N
XLogP14.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.29
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)decan-1-ol
CID 63411280
naphthalen-1-yl(3-naphthalen-1-ylbutoxy)methanol
CID 91010626
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
isoquinolin-4-yl-(3-methylphenyl)methanol
CID 63938792
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
2-(2,5-dimethylphenyl)-1-naphthalen-1-ylethanol
CID 63411264
1-[(E)-6-(3-methylphenyl)hex-5-en-2-yl]naphthalene;bis(yttrium)
CID 58516500
1,3-bis(3-methylphenyl)propan-1-ol
CID 105077889
3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50993016
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890
5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
CID 159655947
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride?
The IUPAC name of 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride (CID 158310697) is 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride is Cc1cccc(C(Cl)CCC[C@H](C)c2cccc3ccccc23)c1.Cc1cccc(C(O)CCC[C@H](C)c2cccc3ccccc23)c1.Cl.Cl.
What is the InChIKey of 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride?
The InChIKey is LEDCCRKSDLCMNF-CGXXXZCBSA-N. The full InChI is InChI=1S/C23H25Cl.C23H26O.2ClH/c2*1-17-8-5-12-20(16-17)23(24)15-6-9-18(2)21-14-7-11-19-10-3-4-13-22(19)21;;/h3-5,7-8,10-14,16,18,23H,6,9,15H2,1-2H3;3-5,7-8,10-14,16,18,23-24H,6,9,15H2,1-2H3;2*1H/t2*18-,23?;;/m00../s1.
What are the key properties of 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride?
1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride has a molecular weight of 728.29 g/mol, XLogP of 14.40, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-chloro-6-(3-methylphenyl)hexan-2-yl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhexan-1-ol;dihydrochloride is sourced from PubChem (CID 158310697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).