(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene

C29H35N7+2 — CID 20816104

IUPAC(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene
SMILESCCC1=C(C)/C2=C/c3[nH]c(c(CC)c3C)Cn3cc[n+](c3)Cc3ccc([nH]3)C[n+]3ccn(c3)CC1=N2
InChIInChI=1S/C29H35N7/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/h7-13,18-19,30-31H,5-6,14-17H2,1-4H3/q+2/b27-13-
InChIKeyQLJXTJNMKFRINU-WKIKZPBSSA-N
MW481.65 g/mol
LogP4.07
Rot. Bonds2

About (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene

(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene (PubChem CID 20816104) has the molecular formula C29H35N7+2 and a molecular weight of 481.65 g/mol. Its IUPAC name is (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene.

Molecular Properties

Compound Name(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene
PubChem CID20816104
Molecular FormulaC29H35N7+2
Molecular Weight481.65 g/mol
Exact Mass481.29
IUPAC Name(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene
SMILESCCC1=C(C)/C2=C/c3[nH]c(c(CC)c3C)Cn3cc[n+](c3)Cc3ccc([nH]3)C[n+]3ccn(c3)CC1=N2
InChIInChI=1S/C29H35N7/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/h7-13,18-19,30-31H,5-6,14-17H2,1-4H3/q+2/b27-13-
InChIKeyQLJXTJNMKFRINU-WKIKZPBSSA-N
XLogP4.07
TPSA61.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene?
The IUPAC name of (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene (CID 20816104) is (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene.
What is the SMILES notation for (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene?
The canonical SMILES for (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene is CCC1=C(C)/C2=C/c3[nH]c(c(CC)c3C)Cn3cc[n+](c3)Cc3ccc([nH]3)C[n+]3ccn(c3)CC1=N2.
What is the InChIKey of (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene?
The InChIKey is QLJXTJNMKFRINU-WKIKZPBSSA-N. The full InChI is InChI=1S/C29H35N7/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/h7-13,18-19,30-31H,5-6,14-17H2,1-4H3/q+2/b27-13-.
What are the key properties of (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene?
(17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene has a molecular weight of 481.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-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),3,5,8(29),9,13,15,17,19,21(27),24-undecaene is sourced from PubChem (CID 20816104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).