[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium

C21H34ClN4OS+ — CID 21063511

IUPAC[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium
SMILESCCCCCCOc1c(N=[NH2+])cc2sc(N(CCCC)CCCC)nc2c1Cl
InChIInChI=1S/C21H33ClN4OS/c1-4-7-10-11-14-27-20-16(25-23)15-17-19(18(20)22)24-21(28-17)26(12-8-5-2)13-9-6-3/h15,23H,4-14H2,1-3H3/p+1
InChIKeyIAJYJUWYGGILRI-UHFFFAOYSA-O
MW426.05 g/mol
LogP6.16
Rot. Bonds14

About [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium

[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium (PubChem CID 21063511) has the molecular formula C21H34ClN4OS+ and a molecular weight of 426.05 g/mol. Its IUPAC name is [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium.

Molecular Properties

Compound Name[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium
PubChem CID21063511
Molecular FormulaC21H34ClN4OS+
Molecular Weight426.05 g/mol
Exact Mass425.21
IUPAC Name[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium
SMILESCCCCCCOc1c(N=[NH2+])cc2sc(N(CCCC)CCCC)nc2c1Cl
InChIInChI=1S/C21H33ClN4OS/c1-4-7-10-11-14-27-20-16(25-23)15-17-19(18(20)22)24-21(28-17)26(12-8-5-2)13-9-6-3/h15,23H,4-14H2,1-3H3/p+1
InChIKeyIAJYJUWYGGILRI-UHFFFAOYSA-O
XLogP6.16
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.05
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium?
The IUPAC name of [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium (CID 21063511) is [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium.
What is the SMILES notation for [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium?
The canonical SMILES for [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium is CCCCCCOc1c(N=[NH2+])cc2sc(N(CCCC)CCCC)nc2c1Cl.
What is the InChIKey of [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium?
The InChIKey is IAJYJUWYGGILRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33ClN4OS/c1-4-7-10-11-14-27-20-16(25-23)15-17-19(18(20)22)24-21(28-17)26(12-8-5-2)13-9-6-3/h15,23H,4-14H2,1-3H3/p+1.
What are the key properties of [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium?
[4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium has a molecular weight of 426.05 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(dibutylamino)-5-hexoxy-1,3-benzothiazol-6-yl]iminoazanium is sourced from PubChem (CID 21063511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).