7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid

C17H17N4O4+ — CID 146048145

IUPAC7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2cc1OCCOCCNc1cc[n+]3[nH]cc-2c3n1
InChIInChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H2,18,19,20,22,23)/p+1
InChIKeyPILZQTGGAJTJIV-UHFFFAOYSA-O
MW341.35 g/mol
LogP1.33
Rot. Bonds1

About 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid

7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid (PubChem CID 146048145) has the molecular formula C17H17N4O4+ and a molecular weight of 341.35 g/mol. Its IUPAC name is 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid
PubChem CID146048145
Molecular FormulaC17H17N4O4+
Molecular Weight341.35 g/mol
Exact Mass341.12
IUPAC Name7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2cc1OCCOCCNc1cc[n+]3[nH]cc-2c3n1
InChIInChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H2,18,19,20,22,23)/p+1
InChIKeyPILZQTGGAJTJIV-UHFFFAOYSA-O
XLogP1.33
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid?
The IUPAC name of 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid (CID 146048145) is 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid.
What is the SMILES notation for 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid?
The canonical SMILES for 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid is O=C(O)c1ccc2cc1OCCOCCNc1cc[n+]3[nH]cc-2c3n1.
What is the InChIKey of 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid?
The InChIKey is PILZQTGGAJTJIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H2,18,19,20,22,23)/p+1.
What are the key properties of 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid?
7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dioxa-13,18,21-triaza-17-azoniatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17(20)-heptaene-5-carboxylic acid is sourced from PubChem (CID 146048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).