ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene

C39H68N8 — CID 142216751

IUPACethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene
SMILESC/C1=N/CC/N=C(\C)C2CCCC(N2)/C(C)=N/CCC/N=C(\C)C2CCCC1N2.C=C(C)/C=C\C(=C)N.C=C/C(N)=C\C=C\C.CC
InChIInChI=1S/C23H40N6.2C7H11N.C2H6/c1-16-20-8-5-10-22(28-20)18(3)26-14-15-27-19(4)23-11-6-9-21(29-23)17(2)25-13-7-12-24-16;1-6(2)4-5-7(3)8;1-3-5-6-7(8)4-2;1-2/h20-23,28-29H,5-15H2,1-4H3;4-5H,1,3,8H2,2H3;3-6H,2,8H2,1H3;1-2H3/b24-16+,25-17+,26-18-,27-19+;5-4-;5-3+,7-6+;
InChIKeyCSNJGKFIZJFGMR-RKPIGNOUSA-N
MW649.03 g/mol
LogP7.46
Rot. Bonds4

About ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene

ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene (PubChem CID 142216751) has the molecular formula C39H68N8 and a molecular weight of 649.03 g/mol. Its IUPAC name is ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene.

Molecular Properties

Compound Nameethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene
PubChem CID142216751
Molecular FormulaC39H68N8
Molecular Weight649.03 g/mol
Exact Mass648.56
IUPAC Nameethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene
SMILESC/C1=N/CC/N=C(\C)C2CCCC(N2)/C(C)=N/CCC/N=C(\C)C2CCCC1N2.C=C(C)/C=C\C(=C)N.C=C/C(N)=C\C=C\C.CC
InChIInChI=1S/C23H40N6.2C7H11N.C2H6/c1-16-20-8-5-10-22(28-20)18(3)26-14-15-27-19(4)23-11-6-9-21(29-23)17(2)25-13-7-12-24-16;1-6(2)4-5-7(3)8;1-3-5-6-7(8)4-2;1-2/h20-23,28-29H,5-15H2,1-4H3;4-5H,1,3,8H2,2H3;3-6H,2,8H2,1H3;1-2H3/b24-16+,25-17+,26-18-,27-19+;5-4-;5-3+,7-6+;
InChIKeyCSNJGKFIZJFGMR-RKPIGNOUSA-N
XLogP7.46
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.03
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene 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

CID 139420046
CID 139420046
CID 5259555
CID 5259555

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene?
The IUPAC name of ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene (CID 142216751) is ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene.
What is the SMILES notation for ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene?
The canonical SMILES for ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene is C/C1=N/CC/N=C(\C)C2CCCC(N2)/C(C)=N/CCC/N=C(\C)C2CCCC1N2.C=C(C)/C=C\C(=C)N.C=C/C(N)=C\C=C\C.CC.
What is the InChIKey of ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene?
The InChIKey is CSNJGKFIZJFGMR-RKPIGNOUSA-N. The full InChI is InChI=1S/C23H40N6.2C7H11N.C2H6/c1-16-20-8-5-10-22(28-20)18(3)26-14-15-27-19(4)23-11-6-9-21(29-23)17(2)25-13-7-12-24-16;1-6(2)4-5-7(3)8;1-3-5-6-7(8)4-2;1-2/h20-23,28-29H,5-15H2,1-4H3;4-5H,1,3,8H2,2H3;3-6H,2,8H2,1H3;1-2H3/b24-16+,25-17+,26-18-,27-19+;5-4-;5-3+,7-6+;.
What are the key properties of ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene?
ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene has a molecular weight of 649.03 g/mol, XLogP of 7.46, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-hepta-1,3,5-trien-3-amine;(3Z)-5-methylhexa-1,3,5-trien-2-amine;2,7,13,19-tetramethyl-3,6,14,18,24,25-hexazatricyclo[18.3.1.18,12]pentacosa-2,6,13,18-tetraene is sourced from PubChem (CID 142216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).