(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine

C26H40N6 — CID 176537252

IUPAC(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine
SMILESC=CC(=C(N)C(=C\NCC(=C)NCCCC)/C(C=C)=C1\N=CC=CN1C)/C(=N/C)C(C)C
InChIInChI=1S/C26H40N6/c1-9-12-14-30-20(6)17-29-18-23(21(10-2)26-31-15-13-16-32(26)8)24(27)22(11-3)25(28-7)19(4)5/h10-11,13,15-16,18-19,29-30H,2-3,6,9,12,14,17,27H2,1,4-5,7-8H3/b23-18-,24-22?,26-21+,28-25+
InChIKeyPDAGZKWJNCOFTO-AEEWZFKESA-N
MW436.65 g/mol
LogP4.42
Rot. Bonds13

About (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine

(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine (PubChem CID 176537252) has the molecular formula C26H40N6 and a molecular weight of 436.65 g/mol. Its IUPAC name is (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine
PubChem CID176537252
Molecular FormulaC26H40N6
Molecular Weight436.65 g/mol
Exact Mass436.33
IUPAC Name(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine
SMILESC=CC(=C(N)C(=C\NCC(=C)NCCCC)/C(C=C)=C1\N=CC=CN1C)/C(=N/C)C(C)C
InChIInChI=1S/C26H40N6/c1-9-12-14-30-20(6)17-29-18-23(21(10-2)26-31-15-13-16-32(26)8)24(27)22(11-3)25(28-7)19(4)5/h10-11,13,15-16,18-19,29-30H,2-3,6,9,12,14,17,27H2,1,4-5,7-8H3/b23-18-,24-22?,26-21+,28-25+
InChIKeyPDAGZKWJNCOFTO-AEEWZFKESA-N
XLogP4.42
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine (CID 176537252) is (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine is C=CC(=C(N)C(=C\NCC(=C)NCCCC)/C(C=C)=C1\N=CC=CN1C)/C(=N/C)C(C)C.
What is the InChIKey of (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine?
The InChIKey is PDAGZKWJNCOFTO-AEEWZFKESA-N. The full InChI is InChI=1S/C26H40N6/c1-9-12-14-30-20(6)17-29-18-23(21(10-2)26-31-15-13-16-32(26)8)24(27)22(11-3)25(28-7)19(4)5/h10-11,13,15-16,18-19,29-30H,2-3,6,9,12,14,17,27H2,1,4-5,7-8H3/b23-18-,24-22?,26-21+,28-25+.
What are the key properties of (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine?
(1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine has a molecular weight of 436.65 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-[2-(butylamino)prop-2-enyl]-4-ethenyl-6-methyl-5-methylimino-2-[(1Z)-1-(1-methylpyrimidin-2-ylidene)prop-2-enyl]hepta-1,3-diene-1,3-diamine is sourced from PubChem (CID 176537252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).