ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine

C52H91N5 — CID 143351253

About ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine

ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine (PubChem CID 143351253) has the molecular formula C52H91N5 and a molecular weight of 786.33 g/mol. Its IUPAC name is ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine.

Molecular Properties

• Compound Name: ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine
• PubChem CID: 143351253
• Molecular Formula: C52H91N5
• Molecular Weight: 786.33 g/mol
• Exact Mass: 785.73
• IUPAC Name: ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine
• SMILES: C=CCNC(=C)C(=C)C(CCC)NC(=C)C(CC(=C)C(NC(=C)NC(CCC(=C)NCC)C(C)(C)C)C1CC(C=C)=C(/C=C\C)C1)[C@@H]1[C@H](CC)C1(C)C.CC.CC
• InChI: InChI=1S/C48H79N5.2C2H6/c1-18-24-39-31-40(30-38(39)21-4)46(53-37(12)52-44(47(13,14)15)27-26-33(8)49-23-6)32(7)29-41(45-42(22-5)48(45,16)17)36(11)51-43(25-19-2)34(9)35(10)50-28-20-3;2*1-2/h18,20-21,24,40-46,49-53H,3-4,7-12,19,22-23,25-31H2,1-2,5-6,13-17H3;2*1-2H3/b24-18-;;/t40?,41?,42-,43?,44?,45+,46?;;/m0../s1
• InChIKey: SRDKARBARZTUBS-KNJVIEHJSA-N
• XLogP: 13.21
• TPSA: 60.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.33
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine?

The IUPAC name of ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine (CID 143351253) is ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine.

What is the SMILES notation for ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine?

The canonical SMILES for ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine is C=CCNC(=C)C(=C)C(CCC)NC(=C)C(CC(=C)C(NC(=C)NC(CCC(=C)NCC)C(C)(C)C)C1CC(C=C)=C(/C=C\C)C1)[C@@H]1[C@H](CC)C1(C)C.CC.CC.

What is the InChIKey of ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine?

The InChIKey is SRDKARBARZTUBS-KNJVIEHJSA-N. The full InChI is InChI=1S/C48H79N5.2C2H6/c1-18-24-39-31-40(30-38(39)21-4)46(53-37(12)52-44(47(13,14)15)27-26-33(8)49-23-6)32(7)29-41(45-42(22-5)48(45,16)17)36(11)51-43(25-19-2)34(9)35(10)50-28-20-3;2*1-2/h18,20-21,24,40-46,49-53H,3-4,7-12,19,22-23,25-31H2,1-2,5-6,13-17H3;2*1-2H3/b24-18-;;/t40?,41?,42-,43?,44?,45+,46?;;/m0../s1.

What are the key properties of ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine?

ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine has a molecular weight of 786.33 g/mol, XLogP of 13.21, 27 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine is sourced from PubChem (CID 143351253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).