ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium

C27H38NY- — CID 166151642

IUPACethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium
SMILESC=C/C(=C(/C=C)C1(N(C)C)CCC(C)CC1)c1[c-]cc(C#CC)cc1C.CC.[Y]
InChIInChI=1S/C25H32N.C2H6.Y/c1-8-11-21-12-13-23(20(5)18-21)22(9-2)24(10-3)25(26(6)7)16-14-19(4)15-17-25;1-2;/h9-10,12,18-19H,2-3,14-17H2,1,4-7H3;1-2H3;/q-1;;/b24-22+;;
InChIKeySQHGHQMFDVNHFK-WPLNXYSRSA-N
MW465.51 g/mol
LogP6.83
Rot. Bonds5

About ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium

ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium (PubChem CID 166151642) has the molecular formula C27H38NY- and a molecular weight of 465.51 g/mol. Its IUPAC name is ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium.

Molecular Properties

Compound Nameethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium
PubChem CID166151642
Molecular FormulaC27H38NY-
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Nameethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium
SMILESC=C/C(=C(/C=C)C1(N(C)C)CCC(C)CC1)c1[c-]cc(C#CC)cc1C.CC.[Y]
InChIInChI=1S/C25H32N.C2H6.Y/c1-8-11-21-12-13-23(20(5)18-21)22(9-2)24(10-3)25(26(6)7)16-14-19(4)15-17-25;1-2;/h9-10,12,18-19H,2-3,14-17H2,1,4-7H3;1-2H3;/q-1;;/b24-22+;;
InChIKeySQHGHQMFDVNHFK-WPLNXYSRSA-N
XLogP6.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium?
The IUPAC name of ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium (CID 166151642) is ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium.
What is the SMILES notation for ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium?
The canonical SMILES for ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium is C=C/C(=C(/C=C)C1(N(C)C)CCC(C)CC1)c1[c-]cc(C#CC)cc1C.CC.[Y].
What is the InChIKey of ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium?
The InChIKey is SQHGHQMFDVNHFK-WPLNXYSRSA-N. The full InChI is InChI=1S/C25H32N.C2H6.Y/c1-8-11-21-12-13-23(20(5)18-21)22(9-2)24(10-3)25(26(6)7)16-14-19(4)15-17-25;1-2;/h9-10,12,18-19H,2-3,14-17H2,1,4-7H3;1-2H3;/q-1;;/b24-22+;;.
What are the key properties of ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium?
ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium has a molecular weight of 465.51 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,N,4-trimethyl-1-[(3E)-4-(2-methyl-4-prop-1-ynylbenzene-6-id-1-yl)hexa-1,3,5-trien-3-yl]cyclohexan-1-amine;yttrium is sourced from PubChem (CID 166151642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).