ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine

C50H75N4+ — CID 156792971

IUPACethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine
SMILESC=CCCCCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCC)\C=C/C3=CCCC=C3C(=C)C2(C)C)C(C)(C)c2c1ccc(=C)/c2=C\CC.CC.CNN
InChIInChI=1S/C47H63N2.C2H6.CH6N2/c1-10-13-15-19-25-35-49-42-32-31-37(4)40(26-12-3)45(42)47(8,9)44(49)30-21-18-16-17-20-29-43-46(6,7)38(5)41-28-23-22-27-39(41)33-36-48(43)34-24-14-11-2;1-2;1-3-2/h10,16-18,20-21,26-33,36H,1,4-5,11-15,19,22-25,34-35H2,2-3,6-9H3;1-2H3;3H,2H2,1H3/q+1;;/b36-33-,40-26+;;
InChIKeyVZWKSQXOAQPJAH-AETHKENDSA-N
MW732.18 g/mol
LogP11.19
Rot. Bonds15

About ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine

ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine (PubChem CID 156792971) has the molecular formula C50H75N4+ and a molecular weight of 732.18 g/mol. Its IUPAC name is ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine.

Molecular Properties

Compound Nameethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine
PubChem CID156792971
Molecular FormulaC50H75N4+
Molecular Weight732.18 g/mol
Exact Mass731.60
IUPAC Nameethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine
SMILESC=CCCCCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCC)\C=C/C3=CCCC=C3C(=C)C2(C)C)C(C)(C)c2c1ccc(=C)/c2=C\CC.CC.CNN
InChIInChI=1S/C47H63N2.C2H6.CH6N2/c1-10-13-15-19-25-35-49-42-32-31-37(4)40(26-12-3)45(42)47(8,9)44(49)30-21-18-16-17-20-29-43-46(6,7)38(5)41-28-23-22-27-39(41)33-36-48(43)34-24-14-11-2;1-2;1-3-2/h10,16-18,20-21,26-33,36H,1,4-5,11-15,19,22-25,34-35H2,2-3,6-9H3;1-2H3;3H,2H2,1H3/q+1;;/b36-33-,40-26+;;
InChIKeyVZWKSQXOAQPJAH-AETHKENDSA-N
XLogP11.19
TPSA44.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.18
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine?
The IUPAC name of ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine (CID 156792971) is ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine.
What is the SMILES notation for ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine?
The canonical SMILES for ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine is C=CCCCCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCC)\C=C/C3=CCCC=C3C(=C)C2(C)C)C(C)(C)c2c1ccc(=C)/c2=C\CC.CC.CNN.
What is the InChIKey of ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine?
The InChIKey is VZWKSQXOAQPJAH-AETHKENDSA-N. The full InChI is InChI=1S/C47H63N2.C2H6.CH6N2/c1-10-13-15-19-25-35-49-42-32-31-37(4)40(26-12-3)45(42)47(8,9)44(49)30-21-18-16-17-20-29-43-46(6,7)38(5)41-28-23-22-27-39(41)33-36-48(43)34-24-14-11-2;1-2;1-3-2/h10,16-18,20-21,26-33,36H,1,4-5,11-15,19,22-25,34-35H2,2-3,6-9H3;1-2H3;3H,2H2,1H3/q+1;;/b36-33-,40-26+;;.
What are the key properties of ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine?
ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine has a molecular weight of 732.18 g/mol, XLogP of 11.19, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-4-[(1E,3E,5E,7Z)-7-[(4E)-1-hept-6-enyl-3,3-dimethyl-5-methylidene-4-propylideneindol-2-ylidene]hepta-1,3,5-trienyl]-5,5-dimethyl-6-methylidene-3-pentyl-8,9-dihydro-3-benzazocin-3-ium;methylhydrazine is sourced from PubChem (CID 156792971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).