acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene

C43H48N4O — CID 142963247

IUPACacetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene
SMILESC#C.C#C.C=CNC.CC.C[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.Cc1ccccc1
InChIInChI=1S/C27H23N3O.C7H8.C3H7N.C2H6.2C2H2/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29;1-7-5-3-2-4-6-7;1-3-4-2;3*1-2/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31);2-6H,1H3;3-4H,1H2,2H3;1-2H3;2*1-2H/t15?,27-;;;;;/m1...../s1
InChIKeyYEBCGRMIRWLWGQ-AFKOPHIKSA-N
MW636.88 g/mol
LogP9.86
Rot. Bonds1

About acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene

acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene (PubChem CID 142963247) has the molecular formula C43H48N4O and a molecular weight of 636.88 g/mol. Its IUPAC name is acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene.

Molecular Properties

Compound Nameacetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene
PubChem CID142963247
Molecular FormulaC43H48N4O
Molecular Weight636.88 g/mol
Exact Mass636.38
IUPAC Nameacetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene
SMILESC#C.C#C.C=CNC.CC.C[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.Cc1ccccc1
InChIInChI=1S/C27H23N3O.C7H8.C3H7N.C2H6.2C2H2/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29;1-7-5-3-2-4-6-7;1-3-4-2;3*1-2/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31);2-6H,1H3;3-4H,1H2,2H3;1-2H3;2*1-2H/t15?,27-;;;;;/m1...../s1
InChIKeyYEBCGRMIRWLWGQ-AFKOPHIKSA-N
XLogP9.86
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene?
The IUPAC name of acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene (CID 142963247) is acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene.
What is the SMILES notation for acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene?
The canonical SMILES for acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene is C#C.C#C.C=CNC.CC.C[C@@]12CCCC(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.Cc1ccccc1.
What is the InChIKey of acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene?
The InChIKey is YEBCGRMIRWLWGQ-AFKOPHIKSA-N. The full InChI is InChI=1S/C27H23N3O.C7H8.C3H7N.C2H6.2C2H2/c1-27-12-6-7-15(13-27)29-19-10-4-2-8-16(19)22-23-18(14-28-26(23)31)21-17-9-3-5-11-20(17)30(27)25(21)24(22)29;1-7-5-3-2-4-6-7;1-3-4-2;3*1-2/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,28,31);2-6H,1H3;3-4H,1H2,2H3;1-2H3;2*1-2H/t15?,27-;;;;;/m1...../s1.
What are the key properties of acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene?
acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene has a molecular weight of 636.88 g/mol, XLogP of 9.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;N-methylethenamine;(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;toluene is sourced from PubChem (CID 142963247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).