15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene

C38H28NO2S+ — CID 123459898

IUPAC15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene
SMILESC=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c3ccccc3cc[n+]2C1(CC)CC
InChIInChI=1S/C38H28NO2S/c1-4-38(5-2)22(3)27-20-35(42-37(27)36-25-11-7-6-10-23(25)16-17-39(36)38)24-14-15-32-28(18-24)30-19-29-26-12-8-9-13-31(26)40-33(29)21-34(30)41-32/h6-21H,3-5H2,1-2H3/q+1
InChIKeyLDNRYTLTDHPTTO-UHFFFAOYSA-N
MW562.71 g/mol
LogP10.86
Rot. Bonds3

About 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene

15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene (PubChem CID 123459898) has the molecular formula C38H28NO2S+ and a molecular weight of 562.71 g/mol. Its IUPAC name is 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene.

Molecular Properties

Compound Name15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene
PubChem CID123459898
Molecular FormulaC38H28NO2S+
Molecular Weight562.71 g/mol
Exact Mass562.18
IUPAC Name15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene
SMILESC=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c3ccccc3cc[n+]2C1(CC)CC
InChIInChI=1S/C38H28NO2S/c1-4-38(5-2)22(3)27-20-35(42-37(27)36-25-11-7-6-10-23(25)16-17-39(36)38)24-14-15-32-28(18-24)30-19-29-26-12-8-9-13-31(26)40-33(29)21-34(30)41-32/h6-21H,3-5H2,1-2H3/q+1
InChIKeyLDNRYTLTDHPTTO-UHFFFAOYSA-N
XLogP10.86
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene?
The IUPAC name of 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene (CID 123459898) is 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene.
What is the SMILES notation for 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene?
The canonical SMILES for 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene is C=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c3ccccc3cc[n+]2C1(CC)CC.
What is the InChIKey of 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene?
The InChIKey is LDNRYTLTDHPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28NO2S/c1-4-38(5-2)22(3)27-20-35(42-37(27)36-25-11-7-6-10-23(25)16-17-39(36)38)24-14-15-32-28(18-24)30-19-29-26-12-8-9-13-31(26)40-33(29)21-34(30)41-32/h6-21H,3-5H2,1-2H3/q+1.
What are the key properties of 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene?
15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene has a molecular weight of 562.71 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-11,11-diethyl-12-methylidene-16-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17),14-heptaene is sourced from PubChem (CID 123459898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).