ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine

C31H47N3O2 — CID 142400610

IUPACethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine
SMILESC/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O.C=C.CNC
InChIInChI=1S/C27H36N2O2.C2H7N.C2H4/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2;1-3-2;1-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3;3H,1-2H3;1-2H2/b10-8+,12-6-,13-7-,19-14-;;
InChIKeyXTANETPZDQRYMT-NRDDJIJJSA-N
MW493.74 g/mol
LogP6.60
Rot. Bonds12

About ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine

ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine (PubChem CID 142400610) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine.

Molecular Properties

Compound Nameethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine
PubChem CID142400610
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Nameethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine
SMILESC/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O.C=C.CNC
InChIInChI=1S/C27H36N2O2.C2H7N.C2H4/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2;1-3-2;1-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3;3H,1-2H3;1-2H2/b10-8+,12-6-,13-7-,19-14-;;
InChIKeyXTANETPZDQRYMT-NRDDJIJJSA-N
XLogP6.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine?
The IUPAC name of ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine (CID 142400610) is ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine.
What is the SMILES notation for ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine?
The canonical SMILES for ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine is C/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O.C=C.CNC.
What is the InChIKey of ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine?
The InChIKey is XTANETPZDQRYMT-NRDDJIJJSA-N. The full InChI is InChI=1S/C27H36N2O2.C2H7N.C2H4/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2;1-3-2;1-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3;3H,1-2H3;1-2H2/b10-8+,12-6-,13-7-,19-14-;;.
What are the key properties of ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine?
ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine has a molecular weight of 493.74 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine is sourced from PubChem (CID 142400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).