17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine

C30H19NO2 — CID 155933183

IUPAC17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine
SMILESNC12OOC1c1ccc3ccc4ccccc4c3c1-c1c2ccc2ccc3ccccc3c12
InChIInChI=1S/C30H19NO2/c31-30-24-16-14-20-12-10-18-6-2-4-8-22(18)26(20)28(24)27-23(29(30)32-33-30)15-13-19-11-9-17-5-1-3-7-21(17)25(19)27/h1-16,29H,31H2
InChIKeyUVLRVHZITRWVJH-UHFFFAOYSA-N
MW425.49 g/mol
LogP7.09
Rot. Bonds

About 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine

17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine (PubChem CID 155933183) has the molecular formula C30H19NO2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine.

Molecular Properties

Compound Name17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine
PubChem CID155933183
Molecular FormulaC30H19NO2
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine
SMILESNC12OOC1c1ccc3ccc4ccccc4c3c1-c1c2ccc2ccc3ccccc3c12
InChIInChI=1S/C30H19NO2/c31-30-24-16-14-20-12-10-18-6-2-4-8-22(18)26(20)28(24)27-23(29(30)32-33-30)15-13-19-11-9-17-5-1-3-7-21(17)25(19)27/h1-16,29H,31H2
InChIKeyUVLRVHZITRWVJH-UHFFFAOYSA-N
XLogP7.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine with MolForge

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Related Compounds

1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine
CID 174554433

Frequently Asked Questions

What is the IUPAC name of 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine?
The IUPAC name of 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine (CID 155933183) is 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine.
What is the SMILES notation for 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine?
The canonical SMILES for 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine is NC12OOC1c1ccc3ccc4ccccc4c3c1-c1c2ccc2ccc3ccccc3c12.
What is the InChIKey of 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine?
The InChIKey is UVLRVHZITRWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO2/c31-30-24-16-14-20-12-10-18-6-2-4-8-22(18)26(20)28(24)27-23(29(30)32-33-30)15-13-19-11-9-17-5-1-3-7-21(17)25(19)27/h1-16,29H,31H2.
What are the key properties of 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine?
17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine has a molecular weight of 425.49 g/mol, XLogP of 7.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dioxaoctacyclo[18.12.0.02,15.03,12.04,9.016,19.023,32.026,31]dotriaconta-1(20),2(15),3(12),4,6,8,10,13,21,23(32),24,26,28,30-tetradecaen-16-amine is sourced from PubChem (CID 155933183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).