12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one

C32H32N2O2+2 — CID 123320543

IUPAC12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
SMILESCCCCc1ccc2c3[n+](ccc2c1)C(CC)(CC)c1c(oc(=O)c2cccc[n+]12)-c1ccccc1-3
InChIInChI=1S/C32H32N2O2/c1-4-7-12-22-16-17-24-23(21-22)18-20-34-28(24)25-13-8-9-14-26(25)29-30(32(34,5-2)6-3)33-19-11-10-15-27(33)31(35)36-29/h8-11,13-21H,4-7,12H2,1-3H3/q+2
InChIKeyAUIKTGZKELDEQI-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.37
Rot. Bonds5

About 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one

12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one (PubChem CID 123320543) has the molecular formula C32H32N2O2+2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one.

Molecular Properties

Compound Name12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
PubChem CID123320543
Molecular FormulaC32H32N2O2+2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
SMILESCCCCc1ccc2c3[n+](ccc2c1)C(CC)(CC)c1c(oc(=O)c2cccc[n+]12)-c1ccccc1-3
InChIInChI=1S/C32H32N2O2/c1-4-7-12-22-16-17-24-23(21-22)18-20-34-28(24)25-13-8-9-14-26(25)29-30(32(34,5-2)6-3)33-19-11-10-15-27(33)31(35)36-29/h8-11,13-21H,4-7,12H2,1-3H3/q+2
InChIKeyAUIKTGZKELDEQI-UHFFFAOYSA-N
XLogP6.37
TPSA38.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one?
The IUPAC name of 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one (CID 123320543) is 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one.
What is the SMILES notation for 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one?
The canonical SMILES for 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one is CCCCc1ccc2c3[n+](ccc2c1)C(CC)(CC)c1c(oc(=O)c2cccc[n+]12)-c1ccccc1-3.
What is the InChIKey of 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one?
The InChIKey is AUIKTGZKELDEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-4-7-12-22-16-17-24-23(21-22)18-20-34-28(24)25-13-8-9-14-26(25)29-30(32(34,5-2)6-3)33-19-11-10-15-27(33)31(35)36-29/h8-11,13-21H,4-7,12H2,1-3H3/q+2.
What are the key properties of 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one?
12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one has a molecular weight of 476.62 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one is sourced from PubChem (CID 123320543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).