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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate

C34H33N3O6S2 — CID 129010552

IUPAC2-(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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate
SMILESC#CCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C34H33N3O6S2/c1-2-13-35-44(38,39)23-11-12-24(29(20-23)45(40,41)42)30-27-18-21-7-3-14-36-16-5-9-25(31(21)36)33(27)43-34-26-10-6-17-37-15-4-8-22(32(26)37)19-28(30)34/h1,11-12,18-20,35H,3-10,13-17H2
InChIKeyVMDPRWRHOJWVNP-UHFFFAOYSA-N
MW643.79 g/mol
LogP1.94
Rot. Bonds5

About 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate

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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate (PubChem CID 129010552) has the molecular formula C34H33N3O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name2-(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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate
PubChem CID129010552
Molecular FormulaC34H33N3O6S2
Molecular Weight643.79 g/mol
Exact Mass643.18
IUPAC Name2-(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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate
SMILESC#CCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C34H33N3O6S2/c1-2-13-35-44(38,39)23-11-12-24(29(20-23)45(40,41)42)30-27-18-21-7-3-14-36-16-5-9-25(31(21)36)33(27)43-34-26-10-6-17-37-15-4-8-22(32(26)37)19-28(30)34/h1,11-12,18-20,35H,3-10,13-17H2
InChIKeyVMDPRWRHOJWVNP-UHFFFAOYSA-N
XLogP1.94
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 51.94
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate?
The IUPAC name of 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate (CID 129010552) is 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate.
What is the SMILES notation for 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate?
The canonical SMILES for 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate is C#CCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate?
The InChIKey is VMDPRWRHOJWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6S2/c1-2-13-35-44(38,39)23-11-12-24(29(20-23)45(40,41)42)30-27-18-21-7-3-14-36-16-5-9-25(31(21)36)33(27)43-34-26-10-6-17-37-15-4-8-22(32(26)37)19-28(30)34/h1,11-12,18-20,35H,3-10,13-17H2.
What are the key properties of 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate?
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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate has a molecular weight of 643.79 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-5-(prop-2-ynylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 129010552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).