2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide

C30H47BrN2O4 — CID 56934453

IUPAC2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide
SMILESCC[N+](C)(C)CCN1C(=O)C2C3C[C@H]4C(C=C3C(C)C)(CC[C@@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O)C2C1=O.[Br-]
InChIInChI=1S/C30H46N2O4.BrH/c1-8-32(6,7)15-14-31-25(33)23-19-16-22-28(4)11-9-12-29(5,27(35)36)21(28)10-13-30(22,24(23)26(31)34)17-20(19)18(2)3;/h17-19,21-24H,8-16H2,1-7H3;1H/t19?,21-,22-,23?,24?,28+,29-,30?;/m1./s1
InChIKeySSMKSZJPKKFJBD-VCRSHOFFSA-N
MW579.62 g/mol
LogP1.60
Rot. Bonds6

About 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide

2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide (PubChem CID 56934453) has the molecular formula C30H47BrN2O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide
PubChem CID56934453
Molecular FormulaC30H47BrN2O4
Molecular Weight579.62 g/mol
Exact Mass578.27
IUPAC Name2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide
SMILESCC[N+](C)(C)CCN1C(=O)C2C3C[C@H]4C(C=C3C(C)C)(CC[C@@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O)C2C1=O.[Br-]
InChIInChI=1S/C30H46N2O4.BrH/c1-8-32(6,7)15-14-31-25(33)23-19-16-22-28(4)11-9-12-29(5,27(35)36)21(28)10-13-30(22,24(23)26(31)34)17-20(19)18(2)3;/h17-19,21-24H,8-16H2,1-7H3;1H/t19?,21-,22-,23?,24?,28+,29-,30?;/m1./s1
InChIKeySSMKSZJPKKFJBD-VCRSHOFFSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide?
The IUPAC name of 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide (CID 56934453) is 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide.
What is the SMILES notation for 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide?
The canonical SMILES for 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide is CC[N+](C)(C)CCN1C(=O)C2C3C[C@H]4C(C=C3C(C)C)(CC[C@@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O)C2C1=O.[Br-].
What is the InChIKey of 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide?
The InChIKey is SSMKSZJPKKFJBD-VCRSHOFFSA-N. The full InChI is InChI=1S/C30H46N2O4.BrH/c1-8-32(6,7)15-14-31-25(33)23-19-16-22-28(4)11-9-12-29(5,27(35)36)21(28)10-13-30(22,24(23)26(31)34)17-20(19)18(2)3;/h17-19,21-24H,8-16H2,1-7H3;1H/t19?,21-,22-,23?,24?,28+,29-,30?;/m1./s1.
What are the key properties of 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide?
2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide has a molecular weight of 579.62 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R,9R,10R)-5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl]ethyl-ethyl-dimethylazanium bromide is sourced from PubChem (CID 56934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).