3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene

C32H22NO2+ — CID 170655138

IUPAC3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene
SMILESCc1c2c(c(C)c3cc4ccccc4cc13)-c1c3c(c4oc5ccccc5c4cc3cc[n+]1C)O2
InChIInChI=1S/C32H22NO2/c1-17-23-14-19-8-4-5-9-20(19)15-24(23)18(2)30-27(17)29-28-21(12-13-33(29)3)16-25-22-10-6-7-11-26(22)34-31(25)32(28)35-30/h4-16H,1-3H3/q+1
InChIKeySLEWBEOXSJTVOC-UHFFFAOYSA-N
MW452.53 g/mol
LogP8.26
Rot. Bonds

About 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene

3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene (PubChem CID 170655138) has the molecular formula C32H22NO2+ and a molecular weight of 452.53 g/mol. Its IUPAC name is 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene.

Molecular Properties

Compound Name3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene
PubChem CID170655138
Molecular FormulaC32H22NO2+
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene
SMILESCc1c2c(c(C)c3cc4ccccc4cc13)-c1c3c(c4oc5ccccc5c4cc3cc[n+]1C)O2
InChIInChI=1S/C32H22NO2/c1-17-23-14-19-8-4-5-9-20(19)15-24(23)18(2)30-27(17)29-28-21(12-13-33(29)3)16-25-22-10-6-7-11-26(22)34-31(25)32(28)35-30/h4-16H,1-3H3/q+1
InChIKeySLEWBEOXSJTVOC-UHFFFAOYSA-N
XLogP8.26
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 58.26
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 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene with MolForge

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Related Compounds

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
3,10,14,20-tetramethyl-15-propan-2-yl-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 164722352
15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-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 164722128
15,18,27-trimethyl-10-oxa-27-aza-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 170655156
3,31-dimethyl-26-oxa-16-thia-31-azoniaoctacyclo[15.14.1.02,15.04,13.05,10.019,27.020,25.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17(32),18,20,22,24,27,29-pentadecaene
CID 170655421
15,18,24-trimethyl-26-oxa-3,22-dithia-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655393
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
15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-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 164722626
5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655133
3,10,14,19-tetramethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164723584
phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone
CID 164722433
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

Frequently Asked Questions

What is the IUPAC name of 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene?
The IUPAC name of 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene (CID 170655138) is 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene.
What is the SMILES notation for 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene?
The canonical SMILES for 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene is Cc1c2c(c(C)c3cc4ccccc4cc13)-c1c3c(c4oc5ccccc5c4cc3cc[n+]1C)O2.
What is the InChIKey of 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene?
The InChIKey is SLEWBEOXSJTVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2/c1-17-23-14-19-8-4-5-9-20(19)15-24(23)18(2)30-27(17)29-28-21(12-13-33(29)3)16-25-22-10-6-7-11-26(22)34-31(25)32(28)35-30/h4-16H,1-3H3/q+1.
What are the key properties of 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene?
3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene has a molecular weight of 452.53 g/mol, XLogP of 8.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene is sourced from PubChem (CID 170655138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).