ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine

C32H51NO6 — CID 165127280

IUPACethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine
SMILESC=C(COCCC(C)OC)OC(=C/C)/C=C(\C)C(=C)c1ccccc1N(C)C1CCCCO1.C=O.C=O.CC
InChIInChI=1S/C28H41NO4.C2H6.2CH2O/c1-8-25(33-23(4)20-31-18-16-22(3)30-7)19-21(2)24(5)26-13-9-10-14-27(26)29(6)28-15-11-12-17-32-28;3*1-2/h8-10,13-14,19,22,28H,4-5,11-12,15-18,20H2,1-3,6-7H3;1-2H3;2*1H2/b21-19+,25-8+;;;
InChIKeyQNTNQDLIRSJVEU-CJYDUARKSA-N
MW545.76 g/mol
LogP7.14
Rot. Bonds13

About ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine

ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine (PubChem CID 165127280) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine.

Molecular Properties

Compound Nameethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine
PubChem CID165127280
Molecular FormulaC32H51NO6
Molecular Weight545.76 g/mol
Exact Mass545.37
IUPAC Nameethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine
SMILESC=C(COCCC(C)OC)OC(=C/C)/C=C(\C)C(=C)c1ccccc1N(C)C1CCCCO1.C=O.C=O.CC
InChIInChI=1S/C28H41NO4.C2H6.2CH2O/c1-8-25(33-23(4)20-31-18-16-22(3)30-7)19-21(2)24(5)26-13-9-10-14-27(26)29(6)28-15-11-12-17-32-28;3*1-2/h8-10,13-14,19,22,28H,4-5,11-12,15-18,20H2,1-3,6-7H3;1-2H3;2*1H2/b21-19+,25-8+;;;
InChIKeyQNTNQDLIRSJVEU-CJYDUARKSA-N
XLogP7.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine?
The IUPAC name of ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine (CID 165127280) is ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine.
What is the SMILES notation for ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine?
The canonical SMILES for ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine is C=C(COCCC(C)OC)OC(=C/C)/C=C(\C)C(=C)c1ccccc1N(C)C1CCCCO1.C=O.C=O.CC.
What is the InChIKey of ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine?
The InChIKey is QNTNQDLIRSJVEU-CJYDUARKSA-N. The full InChI is InChI=1S/C28H41NO4.C2H6.2CH2O/c1-8-25(33-23(4)20-31-18-16-22(3)30-7)19-21(2)24(5)26-13-9-10-14-27(26)29(6)28-15-11-12-17-32-28;3*1-2/h8-10,13-14,19,22,28H,4-5,11-12,15-18,20H2,1-3,6-7H3;1-2H3;2*1H2/b21-19+,25-8+;;;.
What are the key properties of ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine?
ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine has a molecular weight of 545.76 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;N-[2-[(3E,5E)-5-[3-(3-methoxybutoxy)prop-1-en-2-yloxy]-3-methylhepta-1,3,5-trien-2-yl]phenyl]-N-methyloxan-2-amine is sourced from PubChem (CID 165127280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).