chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol

C24H25NO — CID 174932756

IUPACchrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1CO.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C6H13NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-7-4-2-3-6(7)5-8/h1-12H;6,8H,2-5H2,1H3/t;6-/m.0/s1
InChIKeyVADXZBRZZXFKAX-ZCMDIHMWSA-N
MW343.47 g/mol
LogP5.22
Rot. Bonds1

About chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol

chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 174932756) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namechrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol
PubChem CID174932756
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Namechrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1CO.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C6H13NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-7-4-2-3-6(7)5-8/h1-12H;6,8H,2-5H2,1H3/t;6-/m.0/s1
InChIKeyVADXZBRZZXFKAX-ZCMDIHMWSA-N
XLogP5.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 174932756) is chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol is CN1CCC[C@H]1CO.c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is VADXZBRZZXFKAX-ZCMDIHMWSA-N. The full InChI is InChI=1S/C18H12.C6H13NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-7-4-2-3-6(7)5-8/h1-12H;6,8H,2-5H2,1H3/t;6-/m.0/s1.
What are the key properties of chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol?
chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 343.47 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 174932756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).