5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C37H34N3O7+ — CID 2762609

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(C(=O)O)c1
InChIInChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2/p+1
InChIKeyBTTBJYLMDASSAS-UHFFFAOYSA-O
MW632.69 g/mol
LogP3.04
Rot. Bonds4

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 2762609) has the molecular formula C37H34N3O7+ and a molecular weight of 632.69 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
PubChem CID2762609
Molecular FormulaC37H34N3O7+
Molecular Weight632.69 g/mol
Exact Mass632.24
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(C(=O)O)c1
InChIInChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2/p+1
InChIKeyBTTBJYLMDASSAS-UHFFFAOYSA-O
XLogP3.04
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 2762609) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is O=C(ON1C(=O)CCC1=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(C(=O)O)c1.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The InChIKey is BTTBJYLMDASSAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2/p+1.
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 632.69 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 2762609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).