(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane

C42H71N5O2 — CID 170633628

IUPAC(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane
SMILESC/C=C(\C=N\C(C)=C\CC)C1=CN/C(=C(\CCC)C(=O)NC(/C=C(\C=C/CC)NC=O)=C(C)C)C=C1.CCC.CCCCCCCC.[H]N=C
InChIInChI=1S/C30H42N4O2.C8H18.C3H8.CH3N/c1-8-12-15-26(33-21-35)18-29(22(5)6)34-30(36)27(14-10-3)28-17-16-25(20-32-28)24(11-4)19-31-23(7)13-9-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h11-13,15-21,32H,8-10,14H2,1-7H3,(H,33,35)(H,34,36);3-8H2,1-2H3;3H2,1-2H3;2H,1H2/b15-12-,23-13+,24-11+,26-18+,28-27+,31-19+;;;
InChIKeyKALBODCNOYXYCF-LFPHIVSOSA-N
MW678.06 g/mol
LogP11.47
Rot. Bonds18

About (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane

(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane (PubChem CID 170633628) has the molecular formula C42H71N5O2 and a molecular weight of 678.06 g/mol. Its IUPAC name is (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane.

Molecular Properties

Compound Name(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane
PubChem CID170633628
Molecular FormulaC42H71N5O2
Molecular Weight678.06 g/mol
Exact Mass677.56
IUPAC Name(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane
SMILESC/C=C(\C=N\C(C)=C\CC)C1=CN/C(=C(\CCC)C(=O)NC(/C=C(\C=C/CC)NC=O)=C(C)C)C=C1.CCC.CCCCCCCC.[H]N=C
InChIInChI=1S/C30H42N4O2.C8H18.C3H8.CH3N/c1-8-12-15-26(33-21-35)18-29(22(5)6)34-30(36)27(14-10-3)28-17-16-25(20-32-28)24(11-4)19-31-23(7)13-9-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h11-13,15-21,32H,8-10,14H2,1-7H3,(H,33,35)(H,34,36);3-8H2,1-2H3;3H2,1-2H3;2H,1H2/b15-12-,23-13+,24-11+,26-18+,28-27+,31-19+;;;
InChIKeyKALBODCNOYXYCF-LFPHIVSOSA-N
XLogP11.47
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane?
The IUPAC name of (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane (CID 170633628) is (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane.
What is the SMILES notation for (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane?
The canonical SMILES for (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane is C/C=C(\C=N\C(C)=C\CC)C1=CN/C(=C(\CCC)C(=O)NC(/C=C(\C=C/CC)NC=O)=C(C)C)C=C1.CCC.CCCCCCCC.[H]N=C.
What is the InChIKey of (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane?
The InChIKey is KALBODCNOYXYCF-LFPHIVSOSA-N. The full InChI is InChI=1S/C30H42N4O2.C8H18.C3H8.CH3N/c1-8-12-15-26(33-21-35)18-29(22(5)6)34-30(36)27(14-10-3)28-17-16-25(20-32-28)24(11-4)19-31-23(7)13-9-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h11-13,15-21,32H,8-10,14H2,1-7H3,(H,33,35)(H,34,36);3-8H2,1-2H3;3H2,1-2H3;2H,1H2/b15-12-,23-13+,24-11+,26-18+,28-27+,31-19+;;;.
What are the key properties of (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane?
(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane has a molecular weight of 678.06 g/mol, XLogP of 11.47, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane is sourced from PubChem (CID 170633628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).