N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene

C33H63N3 — CID 145351062

IUPACN-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene
SMILESC=C.C=CC.C=CCCC(NC(C)(C)C)/C(C=C)=N/C(=C\C)C(=C)/C=C\C.CC.CCCC(C)NC
InChIInChI=1S/C20H32N2.C6H15N.C3H6.C2H6.C2H4/c1-9-13-15-19(22-20(6,7)8)18(12-4)21-17(11-3)16(5)14-10-2;1-4-5-6(2)7-3;1-3-2;2*1-2/h9-12,14,19,22H,1,4-5,13,15H2,2-3,6-8H3;6-7H,4-5H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H2/b14-10-,17-11-,21-18+;;;;
InChIKeyXGRKTQDKKGUTHD-NWGKGBAHSA-N
MW501.89 g/mol
LogP9.79
Rot. Bonds12

About N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene

N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene (PubChem CID 145351062) has the molecular formula C33H63N3 and a molecular weight of 501.89 g/mol. Its IUPAC name is N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene.

Molecular Properties

Compound NameN-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene
PubChem CID145351062
Molecular FormulaC33H63N3
Molecular Weight501.89 g/mol
Exact Mass501.50
IUPAC NameN-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene
SMILESC=C.C=CC.C=CCCC(NC(C)(C)C)/C(C=C)=N/C(=C\C)C(=C)/C=C\C.CC.CCCC(C)NC
InChIInChI=1S/C20H32N2.C6H15N.C3H6.C2H6.C2H4/c1-9-13-15-19(22-20(6,7)8)18(12-4)21-17(11-3)16(5)14-10-2;1-4-5-6(2)7-3;1-3-2;2*1-2/h9-12,14,19,22H,1,4-5,13,15H2,2-3,6-8H3;6-7H,4-5H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H2/b14-10-,17-11-,21-18+;;;;
InChIKeyXGRKTQDKKGUTHD-NWGKGBAHSA-N
XLogP9.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene?
The IUPAC name of N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene (CID 145351062) is N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene.
What is the SMILES notation for N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene?
The canonical SMILES for N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene is C=C.C=CC.C=CCCC(NC(C)(C)C)/C(C=C)=N/C(=C\C)C(=C)/C=C\C.CC.CCCC(C)NC.
What is the InChIKey of N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene?
The InChIKey is XGRKTQDKKGUTHD-NWGKGBAHSA-N. The full InChI is InChI=1S/C20H32N2.C6H15N.C3H6.C2H6.C2H4/c1-9-13-15-19(22-20(6,7)8)18(12-4)21-17(11-3)16(5)14-10-2;1-4-5-6(2)7-3;1-3-2;2*1-2/h9-12,14,19,22H,1,4-5,13,15H2,2-3,6-8H3;6-7H,4-5H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H2/b14-10-,17-11-,21-18+;;;;.
What are the key properties of N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene?
N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene has a molecular weight of 501.89 g/mol, XLogP of 9.79, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene is sourced from PubChem (CID 145351062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).