acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane

C48H84N9+ — CID 171814391

IUPACacetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane
SMILESC#C.C=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1.CC.CC
InChIInChI=1S/C42H70N9.2C2H6.C2H2/c1-5-6-7-16-34-27-43-25-32(2)49-33(3)26-45-39-21-12-13-22-40(39)46-28-35-17-8-9-18-36(50-35)29-47-41-23-14-15-24-42(41)48-31-38-20-11-10-19-37(30-44-34)51(38)4;3*1-2/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3;2*1-2H3;1-2H/q+1;;;/b49-33+;;;
InChIKeyDFELSDGVWXOPNL-YLRJZNCTSA-N
MW787.26 g/mol
LogP7.60
Rot. Bonds4

About acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane

acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane (PubChem CID 171814391) has the molecular formula C48H84N9+ and a molecular weight of 787.26 g/mol. Its IUPAC name is acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane.

Molecular Properties

Compound Nameacetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane
PubChem CID171814391
Molecular FormulaC48H84N9+
Molecular Weight787.26 g/mol
Exact Mass786.68
IUPAC Nameacetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane
SMILESC#C.C=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1.CC.CC
InChIInChI=1S/C42H70N9.2C2H6.C2H2/c1-5-6-7-16-34-27-43-25-32(2)49-33(3)26-45-39-21-12-13-22-40(39)46-28-35-17-8-9-18-36(50-35)29-47-41-23-14-15-24-42(41)48-31-38-20-11-10-19-37(30-44-34)51(38)4;3*1-2/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3;2*1-2H3;1-2H/q+1;;;/b49-33+;;;
InChIKeyDFELSDGVWXOPNL-YLRJZNCTSA-N
XLogP7.60
TPSA99.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.26
LogP ≤ 57.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane with MolForge

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Related Compounds

(1R,6R,11R,17Z,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-15,17-diene
CID 59529657
(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-15,17-diene
CID 70838047
(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-16,18-diene
CID 160920432
28,42-Dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene
CID 171814392

Frequently Asked Questions

What is the IUPAC name of acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane?
The IUPAC name of acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane (CID 171814391) is acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane.
What is the SMILES notation for acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane?
The canonical SMILES for acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane is C#C.C=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1.CC.CC.
What is the InChIKey of acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane?
The InChIKey is DFELSDGVWXOPNL-YLRJZNCTSA-N. The full InChI is InChI=1S/C42H70N9.2C2H6.C2H2/c1-5-6-7-16-34-27-43-25-32(2)49-33(3)26-45-39-21-12-13-22-40(39)46-28-35-17-8-9-18-36(50-35)29-47-41-23-14-15-24-42(41)48-31-38-20-11-10-19-37(30-44-34)51(38)4;3*1-2/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3;2*1-2H3;1-2H/q+1;;;/b49-33+;;;.
What are the key properties of acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane?
acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane has a molecular weight of 787.26 g/mol, XLogP of 7.60, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;28,42-dimethyl-30-methylidene-34-pentyl-3,10,19,26,29,32,35,43-octaza-42-azoniapentacyclo[35.4.1.112,17.04,9.020,25]tritetraconta-1(41),12(43),13,16,28,37(42),38-heptaene;ethane is sourced from PubChem (CID 171814391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).