14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene

C29H31N7+2 — CID 20816100

IUPAC14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene
SMILESCCC1=C(C)C2=N/C1=C\n1cc[n+](c1)/C=c1/cc/c([nH]1)=C/[n+]1ccn(c1)/C=c1\[nH]/c(c(C)c1CC)=C\2
InChIInChI=1S/C29H31N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-19,30-31H,5-6H2,1-4H3/q+2/b22-14-,23-15-,26-13-,28-16-,29-17-
InChIKeyQSMOXEHBHRENTA-FPURJKNTSA-N
MW477.62 g/mol
LogP1.02
Rot. Bonds2

About 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene

14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene (PubChem CID 20816100) has the molecular formula C29H31N7+2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene.

Molecular Properties

Compound Name14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene
PubChem CID20816100
Molecular FormulaC29H31N7+2
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC Name14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene
SMILESCCC1=C(C)C2=N/C1=C\n1cc[n+](c1)/C=c1/cc/c([nH]1)=C/[n+]1ccn(c1)/C=c1\[nH]/c(c(C)c1CC)=C\2
InChIInChI=1S/C29H31N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-19,30-31H,5-6H2,1-4H3/q+2/b22-14-,23-15-,26-13-,28-16-,29-17-
InChIKeyQSMOXEHBHRENTA-FPURJKNTSA-N
XLogP1.02
TPSA61.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene?
The IUPAC name of 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene (CID 20816100) is 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene.
What is the SMILES notation for 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene?
The canonical SMILES for 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene is CCC1=C(C)C2=N/C1=C\n1cc[n+](c1)/C=c1/cc/c([nH]1)=C/[n+]1ccn(c1)/C=c1\[nH]/c(c(C)c1CC)=C\2.
What is the InChIKey of 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene?
The InChIKey is QSMOXEHBHRENTA-FPURJKNTSA-N. The full InChI is InChI=1S/C29H31N7/c1-5-24-20(3)26-13-27-21(4)25(6-2)29(32-27)17-36-12-10-34(19-36)15-23-8-7-22(30-23)14-33-9-11-35(18-33)16-28(24)31-26/h7-19,30-31H,5-6H2,1-4H3/q+2/b22-14-,23-15-,26-13-,28-16-,29-17-.
What are the key properties of 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene?
14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene has a molecular weight of 477.62 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8(29),9,12,14,16,18(27),19,21,24-tridecaene is sourced from PubChem (CID 20816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).