3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

C46H62N6O4+4 — CID 176556748

IUPAC3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESC[N+](C)(C)CCC[N+](C)(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC[N+](C)(C)CCC[N+](C)(C)C)C5=O
InChIInChI=1S/C46H62N6O4/c1-49(2,3)25-13-29-51(7,8)27-11-23-47-43(53)35-19-15-31-33-17-21-37-42-38(22-18-34(40(33)42)32-16-20-36(44(47)54)41(35)39(31)32)46(56)48(45(37)55)24-12-28-52(9,10)30-14-26-50(4,5)6/h15-22H,11-14,23-30H2,1-10H3/q+4
InChIKeyUFFMRWFLXBVXEK-UHFFFAOYSA-N
MW763.04 g/mol
LogP6.05
Rot. Bonds16

About 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 176556748) has the molecular formula C46H62N6O4+4 and a molecular weight of 763.04 g/mol. Its IUPAC name is 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.

Molecular Properties

Compound Name3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
PubChem CID176556748
Molecular FormulaC46H62N6O4+4
Molecular Weight763.04 g/mol
Exact Mass762.48
IUPAC Name3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESC[N+](C)(C)CCC[N+](C)(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC[N+](C)(C)CCC[N+](C)(C)C)C5=O
InChIInChI=1S/C46H62N6O4/c1-49(2,3)25-13-29-51(7,8)27-11-23-47-43(53)35-19-15-31-33-17-21-37-42-38(22-18-34(40(33)42)32-16-20-36(44(47)54)41(35)39(31)32)46(56)48(45(37)55)24-12-28-52(9,10)30-14-26-50(4,5)6/h15-22H,11-14,23-30H2,1-10H3/q+4
InChIKeyUFFMRWFLXBVXEK-UHFFFAOYSA-N
XLogP6.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 56.05
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 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The IUPAC name of 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (CID 176556748) is 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.
What is the SMILES notation for 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The canonical SMILES for 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is C[N+](C)(C)CCC[N+](C)(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC[N+](C)(C)CCC[N+](C)(C)C)C5=O.
What is the InChIKey of 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The InChIKey is UFFMRWFLXBVXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N6O4/c1-49(2,3)25-13-29-51(7,8)27-11-23-47-43(53)35-19-15-31-33-17-21-37-42-38(22-18-34(40(33)42)32-16-20-36(44(47)54)41(35)39(31)32)46(56)48(45(37)55)24-12-28-52(9,10)30-14-26-50(4,5)6/h15-22H,11-14,23-30H2,1-10H3/q+4.
What are the key properties of 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 763.04 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]azaniumyl]propyl]-6,8,17,19-tetraoxo-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]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 176556748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).