2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate

C29H22BrNO7S2 — CID 140717866

IUPAC2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1ccc1cc(Br)ccc21)CCC[N+]=4CCC3
InChIInChI=1S/C29H22BrNO7S2/c30-18-6-9-20-16(13-18)5-8-22-26(21-10-7-19(39(32,33)34)15-25(21)40(35,36)37)24-14-17-3-1-11-31-12-2-4-23(27(17)31)29(24)38-28(20)22/h5-10,13-15H,1-4,11-12H2,(H-,32,33,34,35,36,37)
InChIKeyNUIXPVMGJLQHJA-UHFFFAOYSA-N
MW640.53 g/mol
LogP3.49
Rot. Bonds3

About 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate

2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate (PubChem CID 140717866) has the molecular formula C29H22BrNO7S2 and a molecular weight of 640.53 g/mol. Its IUPAC name is 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate.

Molecular Properties

Compound Name2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate
PubChem CID140717866
Molecular FormulaC29H22BrNO7S2
Molecular Weight640.53 g/mol
Exact Mass639.00
IUPAC Name2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1ccc1cc(Br)ccc21)CCC[N+]=4CCC3
InChIInChI=1S/C29H22BrNO7S2/c30-18-6-9-20-16(13-18)5-8-22-26(21-10-7-19(39(32,33)34)15-25(21)40(35,36)37)24-14-17-3-1-11-31-12-2-4-23(27(17)31)29(24)38-28(20)22/h5-10,13-15H,1-4,11-12H2,(H-,32,33,34,35,36,37)
InChIKeyNUIXPVMGJLQHJA-UHFFFAOYSA-N
XLogP3.49
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate?
The IUPAC name of 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate (CID 140717866) is 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate.
What is the SMILES notation for 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate?
The canonical SMILES for 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1ccc1cc(Br)ccc21)CCC[N+]=4CCC3.
What is the InChIKey of 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate?
The InChIKey is NUIXPVMGJLQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO7S2/c30-18-6-9-20-16(13-18)5-8-22-26(21-10-7-19(39(32,33)34)15-25(21)40(35,36)37)24-14-17-3-1-11-31-12-2-4-23(27(17)31)29(24)38-28(20)22/h5-10,13-15H,1-4,11-12H2,(H-,32,33,34,35,36,37).
What are the key properties of 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate?
2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate has a molecular weight of 640.53 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate is sourced from PubChem (CID 140717866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).