2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone

C29H15N2O4+ — CID 74015195

IUPAC2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
SMILESC[n+]1c2ccc3c(=O)c4ccccc4c(=O)c3c2nc2ccc3c(=O)c4ccccc4c(=O)c3c21
InChIInChI=1S/C29H15N2O4/c1-31-21-13-11-18-22(28(34)16-8-4-2-6-14(16)26(18)32)24(21)30-20-12-10-19-23(25(20)31)29(35)17-9-5-3-7-15(17)27(19)33/h2-13H,1H3/q+1
InChIKeyZBMQDRUNUGHZOU-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.14
Rot. Bonds

About 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone

2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone (PubChem CID 74015195) has the molecular formula C29H15N2O4+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone.

Molecular Properties

Compound Name2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
PubChem CID74015195
Molecular FormulaC29H15N2O4+
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Name2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
SMILESC[n+]1c2ccc3c(=O)c4ccccc4c(=O)c3c2nc2ccc3c(=O)c4ccccc4c(=O)c3c21
InChIInChI=1S/C29H15N2O4/c1-31-21-13-11-18-22(28(34)16-8-4-2-6-14(16)26(18)32)24(21)30-20-12-10-19-23(25(20)31)29(35)17-9-5-3-7-15(17)27(19)33/h2-13H,1H3/q+1
InChIKeyZBMQDRUNUGHZOU-UHFFFAOYSA-N
XLogP3.14
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone with MolForge

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Related Compounds

16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione;ethane
CID 90757568
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid
CID 56637927
16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione sulfate
CID 131710714
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
heptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene-12,25-dione
CID 137432794
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
CID 101218542
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
heptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene-3,19-dione
CID 137432761
2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 89354896
heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene-5,19-dione
CID 137432784
heptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene-4,19-dione
CID 137432792

Frequently Asked Questions

What is the IUPAC name of 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The IUPAC name of 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone (CID 74015195) is 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone.
What is the SMILES notation for 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The canonical SMILES for 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone is C[n+]1c2ccc3c(=O)c4ccccc4c(=O)c3c2nc2ccc3c(=O)c4ccccc4c(=O)c3c21.
What is the InChIKey of 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The InChIKey is ZBMQDRUNUGHZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N2O4/c1-31-21-13-11-18-22(28(34)16-8-4-2-6-14(16)26(18)32)24(21)30-20-12-10-19-23(25(20)31)29(35)17-9-5-3-7-15(17)27(19)33/h2-13H,1H3/q+1.
What are the key properties of 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone has a molecular weight of 455.45 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone is sourced from PubChem (CID 74015195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).