acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine

C34H34N4 — CID 153375013

IUPACacetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine
SMILESC#C.C=C1CCc2cccc(c2)-c2cccc3[nH]c(c(C)c23)CC(/C(N)=C\C)=C/C(=C)c2cncc(c2)N1
InChIInChI=1S/C32H32N4.C2H2/c1-5-29(33)25-14-20(2)26-16-27(19-34-18-26)35-21(3)12-13-23-8-6-9-24(15-23)28-10-7-11-30-32(28)22(4)31(17-25)36-30;1-2/h5-11,14-16,18-19,35-36H,2-3,12-13,17,33H2,1,4H3;1-2H/b25-14-,29-5+;
InChIKeyCOAHHPBUMANJEG-WOHAYEGESA-N
MW498.67 g/mol
LogP7.70
Rot. Bonds1

About acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine

acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine (PubChem CID 153375013) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine.

Molecular Properties

Compound Nameacetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine
PubChem CID153375013
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC Nameacetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine
SMILESC#C.C=C1CCc2cccc(c2)-c2cccc3[nH]c(c(C)c23)CC(/C(N)=C\C)=C/C(=C)c2cncc(c2)N1
InChIInChI=1S/C32H32N4.C2H2/c1-5-29(33)25-14-20(2)26-16-27(19-34-18-26)35-21(3)12-13-23-8-6-9-24(15-23)28-10-7-11-30-32(28)22(4)31(17-25)36-30;1-2/h5-11,14-16,18-19,35-36H,2-3,12-13,17,33H2,1,4H3;1-2H/b25-14-,29-5+;
InChIKeyCOAHHPBUMANJEG-WOHAYEGESA-N
XLogP7.70
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine?
The IUPAC name of acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine (CID 153375013) is acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine.
What is the SMILES notation for acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine?
The canonical SMILES for acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine is C#C.C=C1CCc2cccc(c2)-c2cccc3[nH]c(c(C)c23)CC(/C(N)=C\C)=C/C(=C)c2cncc(c2)N1.
What is the InChIKey of acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine?
The InChIKey is COAHHPBUMANJEG-WOHAYEGESA-N. The full InChI is InChI=1S/C32H32N4.C2H2/c1-5-29(33)25-14-20(2)26-16-27(19-34-18-26)35-21(3)12-13-23-8-6-9-24(15-23)28-10-7-11-30-32(28)22(4)31(17-25)36-30;1-2/h5-11,14-16,18-19,35-36H,2-3,12-13,17,33H2,1,4H3;1-2H/b25-14-,29-5+;.
What are the key properties of acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine?
acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine has a molecular weight of 498.67 g/mol, XLogP of 7.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-1-[(11Z)-8-methyl-13,20-dimethylidene-16,19,29-triazapentacyclo[21.3.1.16,9.114,18.02,7]nonacosa-1(26),2(7),3,5,8,11,14(28),15,17,23(27),24-undecaen-11-yl]prop-1-en-1-amine is sourced from PubChem (CID 153375013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).