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

C42H70N9+ — CID 171814392

IUPAC28,42-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
SMILESC=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1
InChIInChI=1S/C42H70N9/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/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3/q+1/b49-33+
InChIKeyTUMGXZUSZYBTHG-WBTPITFISA-N
MW701.08 g/mol
LogP5.30
Rot. Bonds4

About 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

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 (PubChem CID 171814392) has the molecular formula C42H70N9+ and a molecular weight of 701.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28,42-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
PubChem CID171814392
Molecular FormulaC42H70N9+
Molecular Weight701.08 g/mol
Exact Mass700.57
IUPAC Name28,42-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
SMILESC=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1
InChIInChI=1S/C42H70N9/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/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3/q+1/b49-33+
InChIKeyTUMGXZUSZYBTHG-WBTPITFISA-N
XLogP5.30
TPSA99.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.08
LogP ≤ 55.30
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CNCC(CCCCC)NCC2=[N+](C)C(=CCC=C2)CNC2CCCCC2NCC2=NC(=CCC=C2)CNC2CCCCC2NC/C(C)=N/1.
What is the InChIKey of 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?
The InChIKey is TUMGXZUSZYBTHG-WBTPITFISA-N. The full InChI is InChI=1S/C42H70N9/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/h9-10,17-20,34,39-48H,2,5-8,11-16,21-31H2,1,3-4H3/q+1/b49-33+.
What are the key properties of 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?
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 has a molecular weight of 701.08 g/mol, XLogP of 5.30, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171814392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).