5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid

C41H37N2O3+ — CID 166491608

IUPAC5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid
SMILESCc1ccc(C2=c3ccc4c5c6c(cc4c3Oc3c2ccc2c4c7c(cc32)CCCN7CCC4)CCC[N+]=6CCC5)c(C(=O)O)c1
InChIInChI=1S/C41H36N2O3/c1-23-10-11-28(35(20-23)41(44)45)36-31-14-12-26-29-8-4-18-42-16-2-6-24(37(29)42)21-33(26)39(31)46-40-32(36)15-13-27-30-9-5-19-43-17-3-7-25(38(30)43)22-34(27)40/h10-15,20-22H,2-9,16-19H2,1H3/p+1
InChIKeyPQUGTAFIDWCROK-UHFFFAOYSA-O
MW605.76 g/mol
LogP6.43
Rot. Bonds2

About 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid

5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid (PubChem CID 166491608) has the molecular formula C41H37N2O3+ and a molecular weight of 605.76 g/mol. Its IUPAC name is 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid
PubChem CID166491608
Molecular FormulaC41H37N2O3+
Molecular Weight605.76 g/mol
Exact Mass605.28
IUPAC Name5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid
SMILESCc1ccc(C2=c3ccc4c5c6c(cc4c3Oc3c2ccc2c4c7c(cc32)CCCN7CCC4)CCC[N+]=6CCC5)c(C(=O)O)c1
InChIInChI=1S/C41H36N2O3/c1-23-10-11-28(35(20-23)41(44)45)36-31-14-12-26-29-8-4-18-42-16-2-6-24(37(29)42)21-33(26)39(31)46-40-32(36)15-13-27-30-9-5-19-43-17-3-7-25(38(30)43)22-34(27)40/h10-15,20-22H,2-9,16-19H2,1H3/p+1
InChIKeyPQUGTAFIDWCROK-UHFFFAOYSA-O
XLogP6.43
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid with MolForge

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Related Compounds

methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
5-methyl-2-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
[4-acetyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl] acetate
CID 143912611
CID 123163434
CID 123163434
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
16-propan-2-yl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 123260412
2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid
CID 118145799
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid?
The IUPAC name of 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid (CID 166491608) is 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid?
The canonical SMILES for 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid is Cc1ccc(C2=c3ccc4c5c6c(cc4c3Oc3c2ccc2c4c7c(cc32)CCCN7CCC4)CCC[N+]=6CCC5)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid?
The InChIKey is PQUGTAFIDWCROK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H36N2O3/c1-23-10-11-28(35(20-23)41(44)45)36-31-14-12-26-29-8-4-18-42-16-2-6-24(37(29)42)21-33(26)39(31)46-40-32(36)15-13-27-30-9-5-19-43-17-3-7-25(38(30)43)22-34(27)40/h10-15,20-22H,2-9,16-19H2,1H3/p+1.
What are the key properties of 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid?
5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid has a molecular weight of 605.76 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid is sourced from PubChem (CID 166491608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).