N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine

C45H53N3OSi — CID 174035449

About N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine

N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine (PubChem CID 174035449) has the molecular formula C45H53N3OSi and a molecular weight of 680.02 g/mol. Its IUPAC name is N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine.

Molecular Properties

• Compound Name: N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine
• PubChem CID: 174035449
• Molecular Formula: C45H53N3OSi
• Molecular Weight: 680.02 g/mol
• Exact Mass: 679.40
• IUPAC Name: N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine
• SMILES: C=C1CC(N(C)/C=C(\C)[Si](C)(C)C)C(C)CCc2cc3oc4ccccc4c3cc2C2N1c1cccc3c1N2c1c(C(C)C)cccc1C3C
• InChI: InChI=1S/C45H53N3OSi/c1-27(2)33-16-13-17-34-31(6)35-18-14-19-39-44(35)48(43(33)34)45-37-25-38-36-15-11-12-20-41(36)49-42(38)24-32(37)22-21-28(3)40(23-29(4)47(39)45)46(7)26-30(5)50(8,9)10/h11-20,24-28,31,40,45H,4,21-23H2,1-3,5-10H3/b30-26+
• InChIKey: XWJBFZYKOZOKEZ-URGPHPNLSA-N
• XLogP: 12.40
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.02
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine?

The IUPAC name of N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine (CID 174035449) is N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine.

What is the SMILES notation for N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine?

The canonical SMILES for N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine is C=C1CC(N(C)/C=C(\C)[Si](C)(C)C)C(C)CCc2cc3oc4ccccc4c3cc2C2N1c1cccc3c1N2c1c(C(C)C)cccc1C3C.

What is the InChIKey of N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine?

The InChIKey is XWJBFZYKOZOKEZ-URGPHPNLSA-N. The full InChI is InChI=1S/C45H53N3OSi/c1-27(2)33-16-13-17-34-31(6)35-18-14-19-39-44(35)48(43(33)34)45-37-25-38-36-15-11-12-20-41(36)49-42(38)24-32(37)22-21-28(3)40(23-29(4)47(39)45)46(7)26-30(5)50(8,9)10/h11-20,24-28,31,40,45H,4,21-23H2,1-3,5-10H3/b30-26+.

What are the key properties of N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine?

N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine has a molecular weight of 680.02 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,18,28-trimethyl-21-methylidene-33-propan-2-yl-N-[(E)-2-trimethylsilylprop-1-enyl]-12-oxa-1,22-diazaoctacyclo[21.11.1.02,22.03,15.05,13.06,11.027,35.029,34]pentatriaconta-3,5(13),6,8,10,14,23,25,27(35),29(34),30,32-dodecaen-19-amine is sourced from PubChem (CID 174035449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).