(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)

C45H82N2O4 — CID 10439811

IUPAC(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/2C16H32O2.C13H18N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h2*2-15H2,1H3,(H,17,18);3-4,7,11,13-14H,5-6,8H2,1-2H3/t;;11-,13-/m..1/s1
InChIKeyQOGGPJZBIGMGAN-MPIAGTISSA-N
MW715.16 g/mol
LogP13.31
Rot. Bonds28

About (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)

(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid) (PubChem CID 10439811) has the molecular formula C45H82N2O4 and a molecular weight of 715.16 g/mol. Its IUPAC name is (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid).

Molecular Properties

Compound Name(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
PubChem CID10439811
Molecular FormulaC45H82N2O4
Molecular Weight715.16 g/mol
Exact Mass714.63
IUPAC Name(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/2C16H32O2.C13H18N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h2*2-15H2,1H3,(H,17,18);3-4,7,11,13-14H,5-6,8H2,1-2H3/t;;11-,13-/m..1/s1
InChIKeyQOGGPJZBIGMGAN-MPIAGTISSA-N
XLogP13.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The IUPAC name of (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid) (CID 10439811) is (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid).
What is the SMILES notation for (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The canonical SMILES for (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2.
What is the InChIKey of (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The InChIKey is QOGGPJZBIGMGAN-MPIAGTISSA-N. The full InChI is InChI=1S/2C16H32O2.C13H18N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h2*2-15H2,1H3,(H,17,18);3-4,7,11,13-14H,5-6,8H2,1-2H3/t;;11-,13-/m..1/s1.
What are the key properties of (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
(4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid) has a molecular weight of 715.16 g/mol, XLogP of 13.31, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;bis(hexadecanoic acid) is sourced from PubChem (CID 10439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).