amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate

C31H33ClN7O9S+ — CID 123869191

IUPACamino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate
SMILESC[n+]1c(Cl)nc(Nc2ccc3c(c2)OCCOCCOCCOCCO3)nc1Nc1ccc(S(=O)(=O)ON)cc1-c1nc2ccccc2o1
InChIInChI=1S/C31H32ClN7O9S/c1-39-29(32)37-30(34-20-6-9-26-27(18-20)46-17-15-44-13-11-42-10-12-43-14-16-45-26)38-31(39)36-23-8-7-21(49(40,41)48-33)19-22(23)28-35-24-4-2-3-5-25(24)47-28/h2-9,18-19H,10-17,33H2,1H3,(H,34,35,36,38)/p+1
InChIKeyDSTJMIAMVJQMND-UHFFFAOYSA-O
MW715.16 g/mol
LogP3.65
Rot. Bonds7

About amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate

amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate (PubChem CID 123869191) has the molecular formula C31H33ClN7O9S+ and a molecular weight of 715.16 g/mol. Its IUPAC name is amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Nameamino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate
PubChem CID123869191
Molecular FormulaC31H33ClN7O9S+
Molecular Weight715.16 g/mol
Exact Mass714.17
IUPAC Nameamino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate
SMILESC[n+]1c(Cl)nc(Nc2ccc3c(c2)OCCOCCOCCOCCO3)nc1Nc1ccc(S(=O)(=O)ON)cc1-c1nc2ccccc2o1
InChIInChI=1S/C31H32ClN7O9S/c1-39-29(32)37-30(34-20-6-9-26-27(18-20)46-17-15-44-13-11-42-10-12-43-14-16-45-26)38-31(39)36-23-8-7-21(49(40,41)48-33)19-22(23)28-35-24-4-2-3-5-25(24)47-28/h2-9,18-19H,10-17,33H2,1H3,(H,34,35,36,38)/p+1
InChIKeyDSTJMIAMVJQMND-UHFFFAOYSA-O
XLogP3.65
TPSA195.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate?
The IUPAC name of amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate (CID 123869191) is amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate.
What is the SMILES notation for amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate?
The canonical SMILES for amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate is C[n+]1c(Cl)nc(Nc2ccc3c(c2)OCCOCCOCCOCCO3)nc1Nc1ccc(S(=O)(=O)ON)cc1-c1nc2ccccc2o1.
What is the InChIKey of amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate?
The InChIKey is DSTJMIAMVJQMND-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32ClN7O9S/c1-39-29(32)37-30(34-20-6-9-26-27(18-20)46-17-15-44-13-11-42-10-12-43-14-16-45-26)38-31(39)36-23-8-7-21(49(40,41)48-33)19-22(23)28-35-24-4-2-3-5-25(24)47-28/h2-9,18-19H,10-17,33H2,1H3,(H,34,35,36,38)/p+1.
What are the key properties of amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate?
amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate has a molecular weight of 715.16 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 123869191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).