3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene

C31H30NO+ — CID 168732264

IUPAC3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene
SMILESCc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C(C)C)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C31H30NO/c1-17(2)20-11-12-21-16-26-29-24(25(21)15-20)13-14-32(6)30(29)28-19(5)22-9-7-8-10-23(22)27(18(3)4)31(28)33-26/h7-18H,1-6H3/q+1
InChIKeyZDBDSUKAVKGQAR-UHFFFAOYSA-N
MW432.59 g/mol
LogP8.30
Rot. Bonds2

About 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene

3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene (PubChem CID 168732264) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene.

Molecular Properties

Compound Name3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene
PubChem CID168732264
Molecular FormulaC31H30NO+
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene
SMILESCc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C(C)C)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C31H30NO/c1-17(2)20-11-12-21-16-26-29-24(25(21)15-20)13-14-32(6)30(29)28-19(5)22-9-7-8-10-23(22)27(18(3)4)31(28)33-26/h7-18H,1-6H3/q+1
InChIKeyZDBDSUKAVKGQAR-UHFFFAOYSA-N
XLogP8.30
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene?
The IUPAC name of 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene (CID 168732264) is 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene.
What is the SMILES notation for 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene?
The canonical SMILES for 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene is Cc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C(C)C)cc3c3cc[n+](C)c-2c13.
What is the InChIKey of 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene?
The InChIKey is ZDBDSUKAVKGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-17(2)20-11-12-21-16-26-29-24(25(21)15-20)13-14-32(6)30(29)28-19(5)22-9-7-8-10-23(22)27(18(3)4)31(28)33-26/h7-18H,1-6H3/q+1.
What are the key properties of 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene?
3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene has a molecular weight of 432.59 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-dimethyl-10,18-di(propan-2-yl)-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-dodecaene is sourced from PubChem (CID 168732264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).