8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

C35H40N2 — CID 58411709

IUPAC8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCCCCCCCCCCCc1cc2ccc3c4ccc5c(ccc6ccn(C)c65)c4ccc3c2n1C
InChIInChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-27-24-26-15-17-31-29-18-20-32-30(16-14-25-22-23-36(2)34(25)32)28(29)19-21-33(31)35(26)37(27)3/h14-24H,4-13H2,1-3H3
InChIKeyVXLPGSFCCFVRNQ-UHFFFAOYSA-N
MW488.72 g/mol
LogP10.20
Rot. Bonds10

About 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (PubChem CID 58411709) has the molecular formula C35H40N2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.

Molecular Properties

Compound Name8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
PubChem CID58411709
Molecular FormulaC35H40N2
Molecular Weight488.72 g/mol
Exact Mass488.32
IUPAC Name8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCCCCCCCCCCCc1cc2ccc3c4ccc5c(ccc6ccn(C)c65)c4ccc3c2n1C
InChIInChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-27-24-26-15-17-31-29-18-20-32-30(16-14-25-22-23-36(2)34(25)32)28(29)19-21-33(31)35(26)37(27)3/h14-24H,4-13H2,1-3H3
InChIKeyVXLPGSFCCFVRNQ-UHFFFAOYSA-N
XLogP10.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene with MolForge

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Related Compounds

7-hexyl-6,18-dimethyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411732
8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58411094
5,17-dimethyl-6-propyl-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411420
11-methyl-2-tetradecylnaphtho[2,1-a]carbazole
CID 90260138
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
2-methyl-6-pentylisoquinolin-1-one
CID 67518276
2,3,10,11-tetrahexylpicene
CID 58426532
1-methyl-2-pentylindol-5-amine
CID 150191392
5,17-dimethyl-6,18-dipropyl-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410967
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
2-heptadecyl-1-methylquinolin-4-one
CID 53316624
1-methyl-2-undecylquinolin-4-one
CID 5319811

Frequently Asked Questions

What is the IUPAC name of 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The IUPAC name of 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (CID 58411709) is 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.
What is the SMILES notation for 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The canonical SMILES for 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is CCCCCCCCCCCc1cc2ccc3c4ccc5c(ccc6ccn(C)c65)c4ccc3c2n1C.
What is the InChIKey of 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The InChIKey is VXLPGSFCCFVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-27-24-26-15-17-31-29-18-20-32-30(16-14-25-22-23-36(2)34(25)32)28(29)19-21-33(31)35(26)37(27)3/h14-24H,4-13H2,1-3H3.
What are the key properties of 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene has a molecular weight of 488.72 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is sourced from PubChem (CID 58411709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).