(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride

C22H16ClNO2S — CID 86702567

IUPAC(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride
SMILESCC(=O)Oc1ccc2c(c1)-c1cccc3c1c(c1ccccc1[n+]3C)S2.[Cl-]
InChIInChI=1S/C22H16NO2S.ClH/c1-13(24)25-14-10-11-20-17(12-14)15-7-5-9-19-21(15)22(26-20)16-6-3-4-8-18(16)23(19)2;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyMTHNUTCLESMKMT-UHFFFAOYSA-M
MW393.90 g/mol
LogP1.88
Rot. Bonds1

About (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride

(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride (PubChem CID 86702567) has the molecular formula C22H16ClNO2S and a molecular weight of 393.90 g/mol. Its IUPAC name is (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride.

Molecular Properties

Compound Name(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride
PubChem CID86702567
Molecular FormulaC22H16ClNO2S
Molecular Weight393.90 g/mol
Exact Mass393.06
IUPAC Name(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride
SMILESCC(=O)Oc1ccc2c(c1)-c1cccc3c1c(c1ccccc1[n+]3C)S2.[Cl-]
InChIInChI=1S/C22H16NO2S.ClH/c1-13(24)25-14-10-11-20-17(12-14)15-7-5-9-19-21(15)22(26-20)16-6-3-4-8-18(16)23(19)2;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyMTHNUTCLESMKMT-UHFFFAOYSA-M
XLogP1.88
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride?
The IUPAC name of (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride (CID 86702567) is (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride.
What is the SMILES notation for (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride?
The canonical SMILES for (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride is CC(=O)Oc1ccc2c(c1)-c1cccc3c1c(c1ccccc1[n+]3C)S2.[Cl-].
What is the InChIKey of (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride?
The InChIKey is MTHNUTCLESMKMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16NO2S.ClH/c1-13(24)25-14-10-11-20-17(12-14)15-7-5-9-19-21(15)22(26-20)16-6-3-4-8-18(16)23(19)2;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride?
(8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride has a molecular weight of 393.90 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-16-yl) acetate chloride is sourced from PubChem (CID 86702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).