6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid

C32H39N2O3+ — CID 135232467

IUPAC6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid
SMILESCC1(C)CCN(CCCCCC(=O)O)c2ccc3c(c21)OC1CC[N+]2=C(C1=C3)C(C)(C)c1ccccc12
InChIInChI=1S/C32H38N2O3/c1-31(2)16-19-33(17-9-5-6-12-27(35)36)25-14-13-21-20-22-26(37-29(21)28(25)31)15-18-34-24-11-8-7-10-23(24)32(3,4)30(22)34/h7-8,10-11,13-14,20,26H,5-6,9,12,15-19H2,1-4H3/p+1
InChIKeyOPQPCRZPDHWLIA-UHFFFAOYSA-O
MW499.68 g/mol
LogP6.44
Rot. Bonds6

About 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid

6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid (PubChem CID 135232467) has the molecular formula C32H39N2O3+ and a molecular weight of 499.68 g/mol. Its IUPAC name is 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid
PubChem CID135232467
Molecular FormulaC32H39N2O3+
Molecular Weight499.68 g/mol
Exact Mass499.30
IUPAC Name6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid
SMILESCC1(C)CCN(CCCCCC(=O)O)c2ccc3c(c21)OC1CC[N+]2=C(C1=C3)C(C)(C)c1ccccc12
InChIInChI=1S/C32H38N2O3/c1-31(2)16-19-33(17-9-5-6-12-27(35)36)25-14-13-21-20-22-26(37-29(21)28(25)31)15-18-34-24-11-8-7-10-23(24)32(3,4)30(22)34/h7-8,10-11,13-14,20,26H,5-6,9,12,15-19H2,1-4H3/p+1
InChIKeyOPQPCRZPDHWLIA-UHFFFAOYSA-O
XLogP6.44
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid?
The IUPAC name of 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid (CID 135232467) is 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid.
What is the SMILES notation for 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid?
The canonical SMILES for 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid is CC1(C)CCN(CCCCCC(=O)O)c2ccc3c(c21)OC1CC[N+]2=C(C1=C3)C(C)(C)c1ccccc12.
What is the InChIKey of 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid?
The InChIKey is OPQPCRZPDHWLIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O3/c1-31(2)16-19-33(17-9-5-6-12-27(35)36)25-14-13-21-20-22-26(37-29(21)28(25)31)15-18-34-24-11-8-7-10-23(24)32(3,4)30(22)34/h7-8,10-11,13-14,20,26H,5-6,9,12,15-19H2,1-4H3/p+1.
What are the key properties of 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid?
6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid has a molecular weight of 499.68 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5,16,16-tetramethyl-2-oxa-8-aza-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-3(12),4(9),10,13,15(23),17,19,21-octaen-8-yl)hexanoic acid is sourced from PubChem (CID 135232467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).