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

C47H86N2O4 — CID 10078742

IUPAC(4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@@]1(C)CN(C)CC[C@@]1(C)N2
InChIInChI=1S/2C16H32O2.C15H22N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-11-5-6-13-12(9-11)14(2)10-17(4)8-7-15(14,3)16-13/h2*2-15H2,1H3,(H,17,18);5-6,9,16H,7-8,10H2,1-4H3/t;;14-,15-/m..1/s1
InChIKeyIIFYYIMQELBZHP-DNRXHJEISA-N
MW743.21 g/mol
LogP13.88
Rot. Bonds28

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

(4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid) (PubChem CID 10078742) has the molecular formula C47H86N2O4 and a molecular weight of 743.21 g/mol. Its IUPAC name is (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid).

Molecular Properties

Compound Name(4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
PubChem CID10078742
Molecular FormulaC47H86N2O4
Molecular Weight743.21 g/mol
Exact Mass742.66
IUPAC Name(4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@@]1(C)CN(C)CC[C@@]1(C)N2
InChIInChI=1S/2C16H32O2.C15H22N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-11-5-6-13-12(9-11)14(2)10-17(4)8-7-15(14,3)16-13/h2*2-15H2,1H3,(H,17,18);5-6,9,16H,7-8,10H2,1-4H3/t;;14-,15-/m..1/s1
InChIKeyIIFYYIMQELBZHP-DNRXHJEISA-N
XLogP13.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.21
LogP ≤ 513.88
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)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The IUPAC name of (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid) (CID 10078742) is (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid).
What is the SMILES notation for (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The canonical SMILES for (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Cc1ccc2c(c1)[C@@]1(C)CN(C)CC[C@@]1(C)N2.
What is the InChIKey of (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
The InChIKey is IIFYYIMQELBZHP-DNRXHJEISA-N. The full InChI is InChI=1S/2C16H32O2.C15H22N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-11-5-6-13-12(9-11)14(2)10-17(4)8-7-15(14,3)16-13/h2*2-15H2,1H3,(H,17,18);5-6,9,16H,7-8,10H2,1-4H3/t;;14-,15-/m..1/s1.
What are the key properties of (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid)?
(4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid) has a molecular weight of 743.21 g/mol, XLogP of 13.88, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2,4a,8,9b-tetramethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;bis(hexadecanoic acid) is sourced from PubChem (CID 10078742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).