25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene

C33H30NO2+ — CID 170655189

IUPAC25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c4ccccc4oc3c3c(C)c[n+](C)c-2c13
InChIInChI=1S/C33H30NO2/c1-18-17-34(6)30-28-19(2)20-11-7-8-12-21(20)24(16-33(3,4)5)32(28)36-26-15-23-22-13-9-10-14-25(22)35-31(23)27(18)29(26)30/h7-15,17H,16H2,1-6H3/q+1
InChIKeyVXCNBJREEVJXNP-UHFFFAOYSA-N
MW472.61 g/mol
LogP8.70
Rot. Bonds1

About 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene

25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene (PubChem CID 170655189) has the molecular formula C33H30NO2+ and a molecular weight of 472.61 g/mol. Its IUPAC name is 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
PubChem CID170655189
Molecular FormulaC33H30NO2+
Molecular Weight472.61 g/mol
Exact Mass472.23
IUPAC Name25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c4ccccc4oc3c3c(C)c[n+](C)c-2c13
InChIInChI=1S/C33H30NO2/c1-18-17-34(6)30-28-19(2)20-11-7-8-12-21(20)24(16-33(3,4)5)32(28)36-26-15-23-22-13-9-10-14-25(22)35-31(23)27(18)29(26)30/h7-15,17H,16H2,1-6H3/q+1
InChIKeyVXCNBJREEVJXNP-UHFFFAOYSA-N
XLogP8.70
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

24-(2,2-dimethylpropyl)-15,18-dimethyl-10,20,26-trioxa-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17,19(23),21,24-dodecaene
CID 170655204
10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene
CID 164722487
10-(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054846
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733586
[10-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-18-yl]-trimethylsilane
CID 168732915
10-(2,2-dimethylpropyl)-3,18,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732542
10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733119
18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166496801
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168732982
10-(2,2-dimethylpropyl)-3,16,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733762
16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 172545438
6,10-bis(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732978

Frequently Asked Questions

What is the IUPAC name of 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene (CID 170655189) is 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c4ccccc4oc3c3c(C)c[n+](C)c-2c13.
What is the InChIKey of 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The InChIKey is VXCNBJREEVJXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30NO2/c1-18-17-34(6)30-28-19(2)20-11-7-8-12-21(20)24(16-33(3,4)5)32(28)36-26-15-23-22-13-9-10-14-25(22)35-31(23)27(18)29(26)30/h7-15,17H,16H2,1-6H3/q+1.
What are the key properties of 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene has a molecular weight of 472.61 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 170655189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).