6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine

C31H29ClN3O4S+ — CID 155528503

IUPAC6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(Cl)cc2s1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29ClN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1
InChIKeyBEUCPNGPACXHPX-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.01
Rot. Bonds9

About 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine

6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine (PubChem CID 155528503) has the molecular formula C31H29ClN3O4S+ and a molecular weight of 575.11 g/mol. Its IUPAC name is 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
PubChem CID155528503
Molecular FormulaC31H29ClN3O4S+
Molecular Weight575.11 g/mol
Exact Mass574.16
IUPAC Name6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(Cl)cc2s1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29ClN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1
InChIKeyBEUCPNGPACXHPX-UHFFFAOYSA-N
XLogP7.01
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine (CID 155528503) is 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine is COc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(Cl)cc2s1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The InChIKey is BEUCPNGPACXHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1.
What are the key properties of 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine has a molecular weight of 575.11 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155528503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).