10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

C34H37N2O+ — CID 168732785

IUPAC10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3ccc(CC(C)(C)C)nc3cc3cc[n+](C)c-2c13
InChIInChI=1S/C34H37N2O/c1-20-23-11-9-10-12-24(23)26(19-34(5,6)7)32-28(20)30-29-21(15-16-36(30)8)17-27-25(31(29)37-32)14-13-22(35-27)18-33(2,3)4/h9-17H,18-19H2,1-8H3/q+1
InChIKeyBLNMYIKXBXQPRQ-UHFFFAOYSA-N
MW489.68 g/mol
LogP8.62
Rot. Bonds2

About 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732785) has the molecular formula C34H37N2O+ and a molecular weight of 489.68 g/mol. Its IUPAC name is 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
PubChem CID168732785
Molecular FormulaC34H37N2O+
Molecular Weight489.68 g/mol
Exact Mass489.29
IUPAC Name10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3ccc(CC(C)(C)C)nc3cc3cc[n+](C)c-2c13
InChIInChI=1S/C34H37N2O/c1-20-23-11-9-10-12-24(23)26(19-34(5,6)7)32-28(20)30-29-21(15-16-36(30)8)17-27-25(31(29)37-32)14-13-22(35-27)18-33(2,3)4/h9-17H,18-19H2,1-8H3/q+1
InChIKeyBLNMYIKXBXQPRQ-UHFFFAOYSA-N
XLogP8.62
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene with MolForge

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Related Compounds

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-(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
10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168732776
[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
10,16-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
6,10,16-tris(2,2-dimethylpropyl)-3,14,24-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 168733405
17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168733370
3,10,14,15,20-pentamethyl-12-oxa-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 164722173
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
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
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
[6,10-bis(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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaen-19-yl]-trimethylgermane
CID 168733543

Frequently Asked Questions

What is the IUPAC name of 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (CID 168732785) is 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3ccc(CC(C)(C)C)nc3cc3cc[n+](C)c-2c13.
What is the InChIKey of 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is BLNMYIKXBXQPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2O/c1-20-23-11-9-10-12-24(23)26(19-34(5,6)7)32-28(20)30-29-21(15-16-36(30)8)17-27-25(31(29)37-32)14-13-22(35-27)18-33(2,3)4/h9-17H,18-19H2,1-8H3/q+1.
What are the key properties of 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 489.68 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).