3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide

C31H31BrN7O6S+ — CID 11614603

IUPAC3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide
SMILESCOc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCC[NH+](C)C)nc2c2ccccc12.O=NO.[Br-]
InChIInChI=1S/C31H29N6O4S.BrH.HNO2/c1-35(2)15-8-16-39-24-12-7-6-11-23(24)36-33-30(20-13-14-25-27(17-20)41-19-40-25)34-37(36)31-32-29-22-10-5-4-9-21(22)26(38-3)18-28(29)42-31;;2-1-3/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3;1H;(H,2,3)/q+1;;
InChIKeyDGOVJASFEHYIJP-UHFFFAOYSA-N
MW709.60 g/mol
LogP0.77
Rot. Bonds9

About 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide

3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide (PubChem CID 11614603) has the molecular formula C31H31BrN7O6S+ and a molecular weight of 709.60 g/mol. Its IUPAC name is 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide.

Molecular Properties

Compound Name3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide
PubChem CID11614603
Molecular FormulaC31H31BrN7O6S+
Molecular Weight709.60 g/mol
Exact Mass708.12
IUPAC Name3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide
SMILESCOc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCC[NH+](C)C)nc2c2ccccc12.O=NO.[Br-]
InChIInChI=1S/C31H29N6O4S.BrH.HNO2/c1-35(2)15-8-16-39-24-12-7-6-11-23(24)36-33-30(20-13-14-25-27(17-20)41-19-40-25)34-37(36)31-32-29-22-10-5-4-9-21(22)26(38-3)18-28(29)42-31;;2-1-3/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3;1H;(H,2,3)/q+1;;
InChIKeyDGOVJASFEHYIJP-UHFFFAOYSA-N
XLogP0.77
TPSA138.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.60
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide?
The IUPAC name of 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide (CID 11614603) is 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide.
What is the SMILES notation for 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide?
The canonical SMILES for 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide is COc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCC[NH+](C)C)nc2c2ccccc12.O=NO.[Br-].
What is the InChIKey of 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide?
The InChIKey is DGOVJASFEHYIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N6O4S.BrH.HNO2/c1-35(2)15-8-16-39-24-12-7-6-11-23(24)36-33-30(20-13-14-25-27(17-20)41-19-40-25)34-37(36)31-32-29-22-10-5-4-9-21(22)26(38-3)18-28(29)42-31;;2-1-3/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3;1H;(H,2,3)/q+1;;.
What are the key properties of 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide?
3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide has a molecular weight of 709.60 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]propyl-dimethylazanium;nitrous acid;bromide is sourced from PubChem (CID 11614603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).