acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine

C34H53N3 — CID 143705722

IUPACacetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine
SMILESC#C.C#CCN(C)C(=CCC)/C(CC)=C(/N=C(\C)C#CC(/C=C\CCC)=C/CC)N(C=C)CCC.CC
InChIInChI=1S/C30H45N3.C2H6.C2H2/c1-10-17-18-21-27(19-11-2)23-22-26(8)31-30(33(16-7)25-14-5)28(15-6)29(20-12-3)32(9)24-13-4;2*1-2/h4,16,18-21H,7,10-12,14-15,17,24-25H2,1-3,5-6,8-9H3;1-2H3;1-2H/b21-18-,27-19+,29-20?,30-28-,31-26+;;
InChIKeyARHZCKVTLUAJBY-YNFDFUNXSA-N
MW503.82 g/mol
LogP8.76
Rot. Bonds14

About acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine

acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine (PubChem CID 143705722) has the molecular formula C34H53N3 and a molecular weight of 503.82 g/mol. Its IUPAC name is acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Nameacetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine
PubChem CID143705722
Molecular FormulaC34H53N3
Molecular Weight503.82 g/mol
Exact Mass503.42
IUPAC Nameacetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine
SMILESC#C.C#CCN(C)C(=CCC)/C(CC)=C(/N=C(\C)C#CC(/C=C\CCC)=C/CC)N(C=C)CCC.CC
InChIInChI=1S/C30H45N3.C2H6.C2H2/c1-10-17-18-21-27(19-11-2)23-22-26(8)31-30(33(16-7)25-14-5)28(15-6)29(20-12-3)32(9)24-13-4;2*1-2/h4,16,18-21H,7,10-12,14-15,17,24-25H2,1-3,5-6,8-9H3;1-2H3;1-2H/b21-18-,27-19+,29-20?,30-28-,31-26+;;
InChIKeyARHZCKVTLUAJBY-YNFDFUNXSA-N
XLogP8.76
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine with MolForge

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Related Compounds

Acetylene;6-but-1-en-2-yl-4-ethenyl-1-methyl-2-methylidenepyrimidine;ethane
CID 143345365
(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine
CID 143705723

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine?
The IUPAC name of acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine (CID 143705722) is acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine.
What is the SMILES notation for acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine?
The canonical SMILES for acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine is C#C.C#CCN(C)C(=CCC)/C(CC)=C(/N=C(\C)C#CC(/C=C\CCC)=C/CC)N(C=C)CCC.CC.
What is the InChIKey of acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine?
The InChIKey is ARHZCKVTLUAJBY-YNFDFUNXSA-N. The full InChI is InChI=1S/C30H45N3.C2H6.C2H2/c1-10-17-18-21-27(19-11-2)23-22-26(8)31-30(33(16-7)25-14-5)28(15-6)29(20-12-3)32(9)24-13-4;2*1-2/h4,16,18-21H,7,10-12,14-15,17,24-25H2,1-3,5-6,8-9H3;1-2H3;1-2H/b21-18-,27-19+,29-20?,30-28-,31-26+;;.
What are the key properties of acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine?
acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine has a molecular weight of 503.82 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(1E)-1-N-ethenyl-2-ethyl-3-N-methyl-1-N-propyl-1-[(E)-[(Z,5E)-5-propylidenedec-6-en-3-yn-2-ylidene]amino]-3-N-prop-2-ynylhexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 143705722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).