ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen

C41H63N5O — CID 170633691

IUPACethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
SMILESC=C=C(NCCN1CCCCC1(C)CC=C)c1cnc(C)c(NC(=O)C(=C)C)c1.C=C=C1C=CC=CC(/C(C=C)=C/N(C)C)=C1.CC.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H34N4O.C15H17N.C2H6.3H2/c1-7-11-24(6)12-9-10-14-28(24)15-13-25-21(8-2)20-16-22(19(5)26-17-20)27-23(29)18(3)4;1-5-13-9-7-8-10-15(11-13)14(6-2)12-16(3)4;1-2;;;/h7,16-17,25H,1-3,9-15H2,4-6H3,(H,27,29);6-12H,1-2H2,3-4H3;1-2H3;3*1H/b;14-12+;;;;
InChIKeyVSIDIJFLQFZWOX-RHOMUGKYSA-N
MW641.99 g/mol
LogP9.59
Rot. Bonds12

About ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen

ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen (PubChem CID 170633691) has the molecular formula C41H63N5O and a molecular weight of 641.99 g/mol. Its IUPAC name is ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
PubChem CID170633691
Molecular FormulaC41H63N5O
Molecular Weight641.99 g/mol
Exact Mass641.50
IUPAC Nameethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
SMILESC=C=C(NCCN1CCCCC1(C)CC=C)c1cnc(C)c(NC(=O)C(=C)C)c1.C=C=C1C=CC=CC(/C(C=C)=C/N(C)C)=C1.CC.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H34N4O.C15H17N.C2H6.3H2/c1-7-11-24(6)12-9-10-14-28(24)15-13-25-21(8-2)20-16-22(19(5)26-17-20)27-23(29)18(3)4;1-5-13-9-7-8-10-15(11-13)14(6-2)12-16(3)4;1-2;;;/h7,16-17,25H,1-3,9-15H2,4-6H3,(H,27,29);6-12H,1-2H2,3-4H3;1-2H3;3*1H/b;14-12+;;;;
InChIKeyVSIDIJFLQFZWOX-RHOMUGKYSA-N
XLogP9.59
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.99
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen?
The IUPAC name of ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen (CID 170633691) is ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen.
What is the SMILES notation for ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen?
The canonical SMILES for ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen is C=C=C(NCCN1CCCCC1(C)CC=C)c1cnc(C)c(NC(=O)C(=C)C)c1.C=C=C1C=CC=CC(/C(C=C)=C/N(C)C)=C1.CC.[H][H].[H][H].[H][H].
What is the InChIKey of ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen?
The InChIKey is VSIDIJFLQFZWOX-RHOMUGKYSA-N. The full InChI is InChI=1S/C24H34N4O.C15H17N.C2H6.3H2/c1-7-11-24(6)12-9-10-14-28(24)15-13-25-21(8-2)20-16-22(19(5)26-17-20)27-23(29)18(3)4;1-5-13-9-7-8-10-15(11-13)14(6-2)12-16(3)4;1-2;;;/h7,16-17,25H,1-3,9-15H2,4-6H3,(H,27,29);6-12H,1-2H2,3-4H3;1-2H3;3*1H/b;14-12+;;;;.
What are the key properties of ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen?
ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen has a molecular weight of 641.99 g/mol, XLogP of 9.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 170633691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).