38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene

C36H32N6O3+4 — CID 10725001

IUPAC38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene
SMILESCOc1c2cc([N+](=O)[O-])cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C36H32N6O3/c1-45-36-31-21-35(42(43)44)22-32(36)24-39-15-7-28(8-16-39)30-11-19-41(20-12-30)26-34-4-2-3-33(37-34)25-40-17-9-29(10-18-40)27-5-13-38(23-31)14-6-27/h2-22H,23-26H2,1H3/q+4
InChIKeyKOUYPPWSBDXHTE-UHFFFAOYSA-N
MW596.69 g/mol
LogP3.99
Rot. Bonds2

About 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene

38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene (PubChem CID 10725001) has the molecular formula C36H32N6O3+4 and a molecular weight of 596.69 g/mol. Its IUPAC name is 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene.

Molecular Properties

Compound Name38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene
PubChem CID10725001
Molecular FormulaC36H32N6O3+4
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC Name38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene
SMILESCOc1c2cc([N+](=O)[O-])cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C36H32N6O3/c1-45-36-31-21-35(42(43)44)22-32(36)24-39-15-7-28(8-16-39)30-11-19-41(20-12-30)26-34-4-2-3-33(37-34)25-40-17-9-29(10-18-40)27-5-13-38(23-31)14-6-27/h2-22H,23-26H2,1H3/q+4
InChIKeyKOUYPPWSBDXHTE-UHFFFAOYSA-N
XLogP3.99
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene with MolForge

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Related Compounds

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CID 90135701

Frequently Asked Questions

What is the IUPAC name of 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene?
The IUPAC name of 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene (CID 10725001) is 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene.
What is the SMILES notation for 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene?
The canonical SMILES for 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene is COc1c2cc([N+](=O)[O-])cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.
What is the InChIKey of 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene?
The InChIKey is KOUYPPWSBDXHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O3/c1-45-36-31-21-35(42(43)44)22-32(36)24-39-15-7-28(8-16-39)30-11-19-41(20-12-30)26-34-4-2-3-33(37-34)25-40-17-9-29(10-18-40)27-5-13-38(23-31)14-6-27/h2-22H,23-26H2,1H3/q+4.
What are the key properties of 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene?
38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene has a molecular weight of 596.69 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methoxy-9-nitro-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7,9,11(38),13,15,17(35),18,20(34),22(33),23,25,28(32),29,36-octadecaene is sourced from PubChem (CID 10725001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).