17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene

C37H45N2O+ — CID 130353455

IUPAC17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene
SMILESCCC1CC(C)(C)N(C)c2cc3c(cc21)C(c1cccc(C(C)C)c1)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C37H45N2O/c1-11-24-21-37(7,8)39(10)32-19-34-30(17-28(24)32)35(26-14-12-13-25(15-26)22(2)3)29-16-27-23(4)20-36(5,6)38(9)31(27)18-33(29)40-34/h12-20,22,24H,11,21H2,1-10H3/q+1
InChIKeyMGGQRQUFXNZMRD-UHFFFAOYSA-N
MW533.78 g/mol
LogP7.59
Rot. Bonds3

About 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene

17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene (PubChem CID 130353455) has the molecular formula C37H45N2O+ and a molecular weight of 533.78 g/mol. Its IUPAC name is 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene.

Molecular Properties

Compound Name17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene
PubChem CID130353455
Molecular FormulaC37H45N2O+
Molecular Weight533.78 g/mol
Exact Mass533.35
IUPAC Name17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene
SMILESCCC1CC(C)(C)N(C)c2cc3c(cc21)C(c1cccc(C(C)C)c1)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C37H45N2O/c1-11-24-21-37(7,8)39(10)32-19-34-30(17-28(24)32)35(26-14-12-13-25(15-26)22(2)3)29-16-27-23(4)20-36(5,6)38(9)31(27)18-33(29)40-34/h12-20,22,24H,11,21H2,1-10H3/q+1
InChIKeyMGGQRQUFXNZMRD-UHFFFAOYSA-N
XLogP7.59
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene?
The IUPAC name of 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene (CID 130353455) is 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene.
What is the SMILES notation for 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene?
The canonical SMILES for 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene is CCC1CC(C)(C)N(C)c2cc3c(cc21)C(c1cccc(C(C)C)c1)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C.
What is the InChIKey of 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene?
The InChIKey is MGGQRQUFXNZMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N2O/c1-11-24-21-37(7,8)39(10)32-19-34-30(17-28(24)32)35(26-14-12-13-25(15-26)22(2)3)29-16-27-23(4)20-36(5,6)38(9)31(27)18-33(29)40-34/h12-20,22,24H,11,21H2,1-10H3/q+1.
What are the key properties of 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene?
17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene has a molecular weight of 533.78 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene is sourced from PubChem (CID 130353455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).