3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine

C31H29N6O4S+ — CID 11614604

IUPAC3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCCN(C)C)nc2c2ccccc12
InChIInChI=1S/C31H29N6O4S/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/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3/q+1
InChIKeyHEBUFKVHPZZDDE-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.04
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]-N,N-dimethylpropan-1-amine

3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 11614604) has the molecular formula C31H29N6O4S+ and a molecular weight of 581.68 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]-N,N-dimethylpropan-1-amine.

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]-N,N-dimethylpropan-1-amine
PubChem CID11614604
Molecular FormulaC31H29N6O4S+
Molecular Weight581.68 g/mol
Exact Mass581.20
IUPAC Name3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCCN(C)C)nc2c2ccccc12
InChIInChI=1S/C31H29N6O4S/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/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3/q+1
InChIKeyHEBUFKVHPZZDDE-UHFFFAOYSA-N
XLogP5.04
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-N,N-dimethylpropan-1-amine?
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]-N,N-dimethylpropan-1-amine (CID 11614604) is 3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine.
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]-N,N-dimethylpropan-1-amine?
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]-N,N-dimethylpropan-1-amine is COc1cc2sc(-[n+]3nc(-c4ccc5c(c4)OCO5)nn3-c3ccccc3OCCCN(C)C)nc2c2ccccc12.
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]-N,N-dimethylpropan-1-amine?
The InChIKey is HEBUFKVHPZZDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N6O4S/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/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3/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]-N,N-dimethylpropan-1-amine?
3-[2-[5-(1,3-benzodioxol-5-yl)-3-(5-methoxybenzo[e][1,3]benzothiazol-2-yl)tetrazol-3-ium-2-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 581.68 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11614604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).