acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine

C37H57N5 — CID 143011656

IUPACacetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine
SMILESC#C.C=N/C(=C\C=C(C)C)NCC(C/C=C\C=C/C)c1ccccc1.CC.CNCCCCCNc1ccc(C)cn1
InChIInChI=1S/C21H28N2.C12H21N3.C2H6.C2H2/c1-5-6-7-9-14-20(19-12-10-8-11-13-19)17-23-21(22-4)16-15-18(2)3;1-11-6-7-12(15-10-11)14-9-5-3-4-8-13-2;2*1-2/h5-13,15-16,20,23H,4,14,17H2,1-3H3;6-7,10,13H,3-5,8-9H2,1-2H3,(H,14,15);1-2H3;1-2H/b6-5-,9-7-,21-16+;;;
InChIKeyZJAMPTDJSPAKQU-UQEQAXEMSA-N
MW571.90 g/mol
LogP8.86
Rot. Bonds16

About acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine

acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine (PubChem CID 143011656) has the molecular formula C37H57N5 and a molecular weight of 571.90 g/mol. Its IUPAC name is acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine.

Molecular Properties

Compound Nameacetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine
PubChem CID143011656
Molecular FormulaC37H57N5
Molecular Weight571.90 g/mol
Exact Mass571.46
IUPAC Nameacetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine
SMILESC#C.C=N/C(=C\C=C(C)C)NCC(C/C=C\C=C/C)c1ccccc1.CC.CNCCCCCNc1ccc(C)cn1
InChIInChI=1S/C21H28N2.C12H21N3.C2H6.C2H2/c1-5-6-7-9-14-20(19-12-10-8-11-13-19)17-23-21(22-4)16-15-18(2)3;1-11-6-7-12(15-10-11)14-9-5-3-4-8-13-2;2*1-2/h5-13,15-16,20,23H,4,14,17H2,1-3H3;6-7,10,13H,3-5,8-9H2,1-2H3,(H,14,15);1-2H3;1-2H/b6-5-,9-7-,21-16+;;;
InChIKeyZJAMPTDJSPAKQU-UQEQAXEMSA-N
XLogP8.86
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine?
The IUPAC name of acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine (CID 143011656) is acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine.
What is the SMILES notation for acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine?
The canonical SMILES for acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine is C#C.C=N/C(=C\C=C(C)C)NCC(C/C=C\C=C/C)c1ccccc1.CC.CNCCCCCNc1ccc(C)cn1.
What is the InChIKey of acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine?
The InChIKey is ZJAMPTDJSPAKQU-UQEQAXEMSA-N. The full InChI is InChI=1S/C21H28N2.C12H21N3.C2H6.C2H2/c1-5-6-7-9-14-20(19-12-10-8-11-13-19)17-23-21(22-4)16-15-18(2)3;1-11-6-7-12(15-10-11)14-9-5-3-4-8-13-2;2*1-2/h5-13,15-16,20,23H,4,14,17H2,1-3H3;6-7,10,13H,3-5,8-9H2,1-2H3,(H,14,15);1-2H3;1-2H/b6-5-,9-7-,21-16+;;;.
What are the key properties of acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine?
acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine has a molecular weight of 571.90 g/mol, XLogP of 8.86, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(4Z,6Z)-N-[(1Z)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-2-phenylocta-4,6-dien-1-amine;N-methyl-N'-(5-methyl-2-pyridinyl)pentane-1,5-diamine is sourced from PubChem (CID 143011656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).