2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol

C21H38N2O2 — CID 163122635

IUPAC2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol
SMILESC[NH+]1CCC2C3CCCCC3[N-]C2C1CC1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C21H37N2O2/c1-20(2,24)18-9-11-21(3,25-18)13-17-19-15(10-12-23(17)4)14-7-5-6-8-16(14)22-19/h14-19,24H,5-13H2,1-4H3/q-1/p+1
InChIKeyNGJBHGBTGWLFLU-UHFFFAOYSA-O
MW350.55 g/mol
LogP2.30
Rot. Bonds3

About 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol

2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol (PubChem CID 163122635) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol
PubChem CID163122635
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol
SMILESC[NH+]1CCC2C3CCCCC3[N-]C2C1CC1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C21H37N2O2/c1-20(2,24)18-9-11-21(3,25-18)13-17-19-15(10-12-23(17)4)14-7-5-6-8-16(14)22-19/h14-19,24H,5-13H2,1-4H3/q-1/p+1
InChIKeyNGJBHGBTGWLFLU-UHFFFAOYSA-O
XLogP2.30
TPSA48.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol?
The IUPAC name of 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol (CID 163122635) is 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol is C[NH+]1CCC2C3CCCCC3[N-]C2C1CC1(C)CCC(C(C)(C)O)O1.
What is the InChIKey of 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol?
The InChIKey is NGJBHGBTGWLFLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37N2O2/c1-20(2,24)18-9-11-21(3,25-18)13-17-19-15(10-12-23(17)4)14-7-5-6-8-16(14)22-19/h14-19,24H,5-13H2,1-4H3/q-1/p+1.
What are the key properties of 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol?
2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol has a molecular weight of 350.55 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-5-[(2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-2-ium-9-id-1-yl)methyl]oxolan-2-yl]propan-2-ol is sourced from PubChem (CID 163122635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).