[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride

C31H46ClNO2 — CID 118717313

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](CCO)(CCO)Cc3ccccc3)CCC[C@]21C.[Cl-]
InChIInChI=1S/C31H46NO2.ClH/c1-24(2)26-11-13-28-27(21-26)12-14-29-30(3,15-8-16-31(28,29)4)23-32(17-19-33,18-20-34)22-25-9-6-5-7-10-25;/h5-7,9-11,13,21,24,29,33-34H,8,12,14-20,22-23H2,1-4H3;1H/q+1;/p-1/t29-,30-,31+;/m0./s1
InChIKeyYHSKAYMYWCYYKH-NCGIGHJESA-M
MW500.17 g/mol
LogP2.83
Rot. Bonds9

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride (PubChem CID 118717313) has the molecular formula C31H46ClNO2 and a molecular weight of 500.17 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride
PubChem CID118717313
Molecular FormulaC31H46ClNO2
Molecular Weight500.17 g/mol
Exact Mass499.32
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](CCO)(CCO)Cc3ccccc3)CCC[C@]21C.[Cl-]
InChIInChI=1S/C31H46NO2.ClH/c1-24(2)26-11-13-28-27(21-26)12-14-29-30(3,15-8-16-31(28,29)4)23-32(17-19-33,18-20-34)22-25-9-6-5-7-10-25;/h5-7,9-11,13,21,24,29,33-34H,8,12,14-20,22-23H2,1-4H3;1H/q+1;/p-1/t29-,30-,31+;/m0./s1
InChIKeyYHSKAYMYWCYYKH-NCGIGHJESA-M
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.17
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride (CID 118717313) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](CCO)(CCO)Cc3ccccc3)CCC[C@]21C.[Cl-].
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is YHSKAYMYWCYYKH-NCGIGHJESA-M. The full InChI is InChI=1S/C31H46NO2.ClH/c1-24(2)26-11-13-28-27(21-26)12-14-29-30(3,15-8-16-31(28,29)4)23-32(17-19-33,18-20-34)22-25-9-6-5-7-10-25;/h5-7,9-11,13,21,24,29,33-34H,8,12,14-20,22-23H2,1-4H3;1H/q+1;/p-1/t29-,30-,31+;/m0./s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride?
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 500.17 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-benzyl-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 118717313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).