[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane

C48H81N6O6+ — CID 153398835

IUPAC[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane
SMILESC=O.CC.CC.CC(C)C.CC(C)CN(C)C(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)C(C)C)-c2cccc4c2[C@@H](C3)[NH2+]CC4)nn1.CCCCN
InChIInChI=1S/C35H45N5O5.C4H11N.C4H10.2C2H6.CH2O/c1-22(2)20-39(5)30(41)12-7-10-26-21-40(38-37-26)18-8-13-31(42)44-29-15-14-25-19-28-32-24(16-17-36-28)9-6-11-27(32)33(25)34(29)45-35(43)23(3)4;1-2-3-4-5;1-4(2)3;3*1-2/h6,9,11,14-15,21-23,28,36H,7-8,10,12-13,16-20H2,1-5H3;2-5H2,1H3;4H,1-3H3;2*1-2H3;1H2/p+1/t28-;;;;;/m1...../s1
InChIKeyNXAYZTGZTVQMIX-BQPUMDETSA-O
MW838.21 g/mol
LogP8.32
Rot. Bonds15

About [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane

[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane (PubChem CID 153398835) has the molecular formula C48H81N6O6+ and a molecular weight of 838.21 g/mol. Its IUPAC name is [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane.

Molecular Properties

Compound Name[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane
PubChem CID153398835
Molecular FormulaC48H81N6O6+
Molecular Weight838.21 g/mol
Exact Mass837.62
IUPAC Name[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane
SMILESC=O.CC.CC.CC(C)C.CC(C)CN(C)C(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)C(C)C)-c2cccc4c2[C@@H](C3)[NH2+]CC4)nn1.CCCCN
InChIInChI=1S/C35H45N5O5.C4H11N.C4H10.2C2H6.CH2O/c1-22(2)20-39(5)30(41)12-7-10-26-21-40(38-37-26)18-8-13-31(42)44-29-15-14-25-19-28-32-24(16-17-36-28)9-6-11-27(32)33(25)34(29)45-35(43)23(3)4;1-2-3-4-5;1-4(2)3;3*1-2/h6,9,11,14-15,21-23,28,36H,7-8,10,12-13,16-20H2,1-5H3;2-5H2,1H3;4H,1-3H3;2*1-2H3;1H2/p+1/t28-;;;;;/m1...../s1
InChIKeyNXAYZTGZTVQMIX-BQPUMDETSA-O
XLogP8.32
TPSA163.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.21
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane?
The IUPAC name of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane (CID 153398835) is [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane.
What is the SMILES notation for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane?
The canonical SMILES for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane is C=O.CC.CC.CC(C)C.CC(C)CN(C)C(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)C(C)C)-c2cccc4c2[C@@H](C3)[NH2+]CC4)nn1.CCCCN.
What is the InChIKey of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane?
The InChIKey is NXAYZTGZTVQMIX-BQPUMDETSA-O. The full InChI is InChI=1S/C35H45N5O5.C4H11N.C4H10.2C2H6.CH2O/c1-22(2)20-39(5)30(41)12-7-10-26-21-40(38-37-26)18-8-13-31(42)44-29-15-14-25-19-28-32-24(16-17-36-28)9-6-11-27(32)33(25)34(29)45-35(43)23(3)4;1-2-3-4-5;1-4(2)3;3*1-2/h6,9,11,14-15,21-23,28,36H,7-8,10,12-13,16-20H2,1-5H3;2-5H2,1H3;4H,1-3H3;2*1-2H3;1H2/p+1/t28-;;;;;/m1...../s1.
What are the key properties of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane?
[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane has a molecular weight of 838.21 g/mol, XLogP of 8.32, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate;butan-1-amine;ethane;formaldehyde;2-methylpropane is sourced from PubChem (CID 153398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).