trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium

C34H34N4O4+2 — CID 14573901

IUPACtrimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O
InChIInChI=1S/C34H34N4O4/c1-37(2,3)17-15-35-31(39)23-11-7-19-21-9-13-25-30-26(34(42)36(33(25)41)16-18-38(4,5)6)14-10-22(28(21)30)20-8-12-24(32(35)40)29(23)27(19)20/h7-14H,15-18H2,1-6H3/q+2
InChIKeyMZJUSVMYYWXMIX-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.34
Rot. Bonds6

About trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium

trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium (PubChem CID 14573901) has the molecular formula C34H34N4O4+2 and a molecular weight of 562.67 g/mol. Its IUPAC name is trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium
PubChem CID14573901
Molecular FormulaC34H34N4O4+2
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Nametrimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O
InChIInChI=1S/C34H34N4O4/c1-37(2,3)17-15-35-31(39)23-11-7-19-21-9-13-25-30-26(34(42)36(33(25)41)16-18-38(4,5)6)14-10-22(28(21)30)20-8-12-24(32(35)40)29(23)27(19)20/h7-14H,15-18H2,1-6H3/q+2
InChIKeyMZJUSVMYYWXMIX-UHFFFAOYSA-N
XLogP4.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium?
The IUPAC name of trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium (CID 14573901) is trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium is C[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O.
What is the InChIKey of trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium?
The InChIKey is MZJUSVMYYWXMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-37(2,3)17-15-35-31(39)23-11-7-19-21-9-13-25-30-26(34(42)36(33(25)41)16-18-38(4,5)6)14-10-22(28(21)30)20-8-12-24(32(35)40)29(23)27(19)20/h7-14H,15-18H2,1-6H3/q+2.
What are the key properties of trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium?
trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium has a molecular weight of 562.67 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[6,8,17,19-tetraoxo-18-[2-(trimethylazaniumyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]azanium is sourced from PubChem (CID 14573901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).