14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine

C34H64N12O4 — CID 13330166

IUPAC14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
SMILESCCCCCCCCNc1nc2nc(n1)NCCOCCOCCNc1nc(NCCCCCCCC)nc(n1)NCCOCCOCCN2
InChIInChI=1S/C34H64N12O4/c1-3-5-7-9-11-13-15-35-29-41-31-37-17-21-47-25-27-49-23-19-39-33-43-30(36-16-14-12-10-8-6-4-2)44-34(46-33)40-20-24-50-28-26-48-22-18-38-32(42-29)45-31/h3-28H2,1-2H3,(H3,35,37,38,41,42,45)(H3,36,39,40,43,44,46)
InChIKeyQCQDPRHTUUPPHX-UHFFFAOYSA-N
MW704.97 g/mol
LogP5.03
Rot. Bonds16

About 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine

14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine (PubChem CID 13330166) has the molecular formula C34H64N12O4 and a molecular weight of 704.97 g/mol. Its IUPAC name is 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine.

Molecular Properties

Compound Name14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
PubChem CID13330166
Molecular FormulaC34H64N12O4
Molecular Weight704.97 g/mol
Exact Mass704.52
IUPAC Name14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
SMILESCCCCCCCCNc1nc2nc(n1)NCCOCCOCCNc1nc(NCCCCCCCC)nc(n1)NCCOCCOCCN2
InChIInChI=1S/C34H64N12O4/c1-3-5-7-9-11-13-15-35-29-41-31-37-17-21-47-25-27-49-23-19-39-33-43-30(36-16-14-12-10-8-6-4-2)44-34(46-33)40-20-24-50-28-26-48-22-18-38-32(42-29)45-31/h3-28H2,1-2H3,(H3,35,37,38,41,42,45)(H3,36,39,40,43,44,46)
InChIKeyQCQDPRHTUUPPHX-UHFFFAOYSA-N
XLogP5.03
TPSA186.44 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500704.97
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimorpholin-4-yl-N-octadecyl-1,3,5-triazin-2-amine
CID 101603174
14,29-Dichloro-2,11-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene
CID 354706
4,6-di-4-morpholinyl-N-octyl-1,3,5-triazin-2-amine
CID 2837387
2-N,4-N-didodecyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 23295151
2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-octyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 23901115
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-cyclooctyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 23956851
N,N'-bis(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)dodecane-1,12-diamine
CID 53882037
6-chloro-2-N-[2-[2-[2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 60057160
4-chloro-N-hexadecyl-6-(1,4,10-trioxa-7,13-diazacyclopentadec-7-yl)-1,3,5-triazin-2-amine
CID 144387717
6-N-hexyl-2-N-(2-morpholin-4-ylethyl)-4-N-undecyl-1,3,5-triazine-2,4,6-triamine
CID 168116094
6-N-hexyl-2-N-(3-morpholin-4-ylpropyl)-4-N-undecyl-1,3,5-triazine-2,4,6-triamine
CID 168116109
14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
CID 10908659

Frequently Asked Questions

What is the IUPAC name of 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The IUPAC name of 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine (CID 13330166) is 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine.
What is the SMILES notation for 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The canonical SMILES for 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine is CCCCCCCCNc1nc2nc(n1)NCCOCCOCCNc1nc(NCCCCCCCC)nc(n1)NCCOCCOCCN2.
What is the InChIKey of 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The InChIKey is QCQDPRHTUUPPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N12O4/c1-3-5-7-9-11-13-15-35-29-41-31-37-17-21-47-25-27-49-23-19-39-33-43-30(36-16-14-12-10-8-6-4-2)44-34(46-33)40-20-24-50-28-26-48-22-18-38-32(42-29)45-31/h3-28H2,1-2H3,(H3,35,37,38,41,42,45)(H3,36,39,40,43,44,46).
What are the key properties of 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine has a molecular weight of 704.97 g/mol, XLogP of 5.03, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N,29-N-dioctyl-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine is sourced from PubChem (CID 13330166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).