1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine

C38H66N2 — CID 170202672

IUPAC1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine
SMILESC=CCCCCCNC(C)N(C)CC(/C=C\C1CC=CC1C(CC)C(C)C(/C=C\CC)=C/CC)=C\CCCCC
InChIInChI=1S/C38H66N2/c1-9-14-17-19-21-30-39-33(7)40(8)31-34(24-20-18-15-10-2)28-29-36-26-22-27-38(36)37(13-5)32(6)35(23-12-4)25-16-11-3/h9,16,22-25,27-29,32-33,36-39H,1,10-15,17-21,26,30-31H2,2-8H3/b25-16-,29-28-,34-24-,35-23+
InChIKeyALDPUGBUBPAKAH-YOYZSIKUSA-N
MW550.96 g/mol
LogP10.82
Rot. Bonds23

About 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine

1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine (PubChem CID 170202672) has the molecular formula C38H66N2 and a molecular weight of 550.96 g/mol. Its IUPAC name is 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine
PubChem CID170202672
Molecular FormulaC38H66N2
Molecular Weight550.96 g/mol
Exact Mass550.52
IUPAC Name1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine
SMILESC=CCCCCCNC(C)N(C)CC(/C=C\C1CC=CC1C(CC)C(C)C(/C=C\CC)=C/CC)=C\CCCCC
InChIInChI=1S/C38H66N2/c1-9-14-17-19-21-30-39-33(7)40(8)31-34(24-20-18-15-10-2)28-29-36-26-22-27-38(36)37(13-5)32(6)35(23-12-4)25-16-11-3/h9,16,22-25,27-29,32-33,36-39H,1,10-15,17-21,26,30-31H2,2-8H3/b25-16-,29-28-,34-24-,35-23+
InChIKeyALDPUGBUBPAKAH-YOYZSIKUSA-N
XLogP10.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine?
The IUPAC name of 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine (CID 170202672) is 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine?
The canonical SMILES for 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine is C=CCCCCCNC(C)N(C)CC(/C=C\C1CC=CC1C(CC)C(C)C(/C=C\CC)=C/CC)=C\CCCCC.
What is the InChIKey of 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine?
The InChIKey is ALDPUGBUBPAKAH-YOYZSIKUSA-N. The full InChI is InChI=1S/C38H66N2/c1-9-14-17-19-21-30-39-33(7)40(8)31-34(24-20-18-15-10-2)28-29-36-26-22-27-38(36)37(13-5)32(6)35(23-12-4)25-16-11-3/h9,16,22-25,27-29,32-33,36-39H,1,10-15,17-21,26,30-31H2,2-8H3/b25-16-,29-28-,34-24-,35-23+.
What are the key properties of 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine?
1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine has a molecular weight of 550.96 g/mol, XLogP of 10.82, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine is sourced from PubChem (CID 170202672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).