(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene

C22H22NO6+ — CID 166625493

IUPAC(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene
SMILESCOc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2
InChIInChI=1S/C22H22NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,8,16H,3-4,7,9-11H2,1-2H3/q+1/t16-/m0/s1
InChIKeyMBUPJYSOFAOZNS-INIZCTEOSA-N
MW396.42 g/mol
LogP2.58
Rot. Bonds2

About (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene

(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene (PubChem CID 166625493) has the molecular formula C22H22NO6+ and a molecular weight of 396.42 g/mol. Its IUPAC name is (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene.

Molecular Properties

Compound Name(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene
PubChem CID166625493
Molecular FormulaC22H22NO6+
Molecular Weight396.42 g/mol
Exact Mass396.14
IUPAC Name(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene
SMILESCOc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2
InChIInChI=1S/C22H22NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,8,16H,3-4,7,9-11H2,1-2H3/q+1/t16-/m0/s1
InChIKeyMBUPJYSOFAOZNS-INIZCTEOSA-N
XLogP2.58
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene?
The IUPAC name of (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene (CID 166625493) is (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene.
What is the SMILES notation for (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene?
The canonical SMILES for (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene is COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.
What is the InChIKey of (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene?
The InChIKey is MBUPJYSOFAOZNS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,8,16H,3-4,7,9-11H2,1-2H3/q+1/t16-/m0/s1.
What are the key properties of (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene?
(1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene has a molecular weight of 396.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azoniahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,13,17,19(23),24-heptaene is sourced from PubChem (CID 166625493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).