1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine

C28H19N — CID 123545361

IUPAC1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine
SMILESCNCc1cc2ccc3c4ccc5cccc6ccc(c7ccc(c1)c2c37)c4c56
InChIInChI=1S/C28H19N/c1-29-15-16-13-19-7-11-23-21-9-5-17-3-2-4-18-6-10-22(27(21)25(17)18)24-12-8-20(14-16)26(19)28(23)24/h2-14,29H,15H2,1H3
InChIKeyOPVNJAHXZCXAPP-UHFFFAOYSA-N
MW369.47 g/mol
LogP7.20
Rot. Bonds2

About 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine

1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine (PubChem CID 123545361) has the molecular formula C28H19N and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine
PubChem CID123545361
Molecular FormulaC28H19N
Molecular Weight369.47 g/mol
Exact Mass369.15
IUPAC Name1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine
SMILESCNCc1cc2ccc3c4ccc5cccc6ccc(c7ccc(c1)c2c37)c4c56
InChIInChI=1S/C28H19N/c1-29-15-16-13-19-7-11-23-21-9-5-17-3-2-4-18-6-10-22(27(21)25(17)18)24-12-8-20(14-16)26(19)28(23)24/h2-14,29H,15H2,1H3
InChIKeyOPVNJAHXZCXAPP-UHFFFAOYSA-N
XLogP7.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine (CID 123545361) is 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine is CNCc1cc2ccc3c4ccc5cccc6ccc(c7ccc(c1)c2c37)c4c56.
What is the InChIKey of 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine?
The InChIKey is OPVNJAHXZCXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N/c1-29-15-16-13-19-7-11-23-21-9-5-17-3-2-4-18-6-10-22(27(21)25(17)18)24-12-8-20(14-16)26(19)28(23)24/h2-14,29H,15H2,1H3.
What are the key properties of 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine?
1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine has a molecular weight of 369.47 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4(9),5,7,10,13(23),14,16,18,20(24),21,25-tridecaenyl)-N-methylmethanamine is sourced from PubChem (CID 123545361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).