4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

C44H52N2O2+2 — CID 146980431

IUPAC4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCc1ccc(CCCCc2cc3c(c(C(C)(C)C)c2)OC24Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N+]2c2ccccc2[N+]4=C3)cc1
InChIInChI=1S/C44H52N2O2/c1-29-19-21-30(22-20-29)15-11-12-16-31-23-32-27-45-37-17-13-14-18-38(37)46-28-33-25-34(41(2,3)4)26-36(43(8,9)10)40(33)48-44(45,46)47-39(32)35(24-31)42(5,6)7/h13-14,17-28H,11-12,15-16H2,1-10H3/q+2
InChIKeyVGSNOKZFXPPHRN-UHFFFAOYSA-N
MW640.91 g/mol
LogP10.39
Rot. Bonds5

About 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (PubChem CID 146980431) has the molecular formula C44H52N2O2+2 and a molecular weight of 640.91 g/mol. Its IUPAC name is 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.

Molecular Properties

Compound Name4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
PubChem CID146980431
Molecular FormulaC44H52N2O2+2
Molecular Weight640.91 g/mol
Exact Mass640.40
IUPAC Name4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCc1ccc(CCCCc2cc3c(c(C(C)(C)C)c2)OC24Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N+]2c2ccccc2[N+]4=C3)cc1
InChIInChI=1S/C44H52N2O2/c1-29-19-21-30(22-20-29)15-11-12-16-31-23-32-27-45-37-17-13-14-18-38(37)46-28-33-25-34(41(2,3)4)26-36(43(8,9)10)40(33)48-44(45,46)47-39(32)35(24-31)42(5,6)7/h13-14,17-28H,11-12,15-16H2,1-10H3/q+2
InChIKeyVGSNOKZFXPPHRN-UHFFFAOYSA-N
XLogP10.39
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene with MolForge

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Related Compounds

4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
CID 159269311
4,6-ditert-butyl-23-methyl-21-pentyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
CID 159210588
6,21-bis(4-imidazol-1-ylbutyl)-4,23-dimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 161101320
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium
CID 148888749
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
CID 157327217
8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
CID 58291334
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
1-hexyl-4-methylbenzene;toluene
CID 173071388

Frequently Asked Questions

What is the IUPAC name of 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The IUPAC name of 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (CID 146980431) is 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.
What is the SMILES notation for 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The canonical SMILES for 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is Cc1ccc(CCCCc2cc3c(c(C(C)(C)C)c2)OC24Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N+]2c2ccccc2[N+]4=C3)cc1.
What is the InChIKey of 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The InChIKey is VGSNOKZFXPPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O2/c1-29-19-21-30(22-20-29)15-11-12-16-31-23-32-27-45-37-17-13-14-18-38(37)46-28-33-25-34(41(2,3)4)26-36(43(8,9)10)40(33)48-44(45,46)47-39(32)35(24-31)42(5,6)7/h13-14,17-28H,11-12,15-16H2,1-10H3/q+2.
What are the key properties of 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene has a molecular weight of 640.91 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is sourced from PubChem (CID 146980431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).