N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide

C26H47N3 — CID 154980407

IUPACN'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide
SMILESC=C/C=C\C(CCC)C(CC(=C)N(CC)CCC(C)N(C)/C(C)=N/CC)=C(C)C
InChIInChI=1S/C26H47N3/c1-11-15-17-25(16-12-2)26(21(5)6)20-23(8)29(14-4)19-18-22(7)28(10)24(9)27-13-3/h11,15,17,22,25H,1,8,12-14,16,18-20H2,2-7,9-10H3/b17-15-,27-24+
InChIKeyUMFBRKBOCOZDTM-SXNRGMJRSA-N
MW401.68 g/mol
LogP6.86
Rot. Bonds14

About N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide

N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide (PubChem CID 154980407) has the molecular formula C26H47N3 and a molecular weight of 401.68 g/mol. Its IUPAC name is N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide
PubChem CID154980407
Molecular FormulaC26H47N3
Molecular Weight401.68 g/mol
Exact Mass401.38
IUPAC NameN'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide
SMILESC=C/C=C\C(CCC)C(CC(=C)N(CC)CCC(C)N(C)/C(C)=N/CC)=C(C)C
InChIInChI=1S/C26H47N3/c1-11-15-17-25(16-12-2)26(21(5)6)20-23(8)29(14-4)19-18-22(7)28(10)24(9)27-13-3/h11,15,17,22,25H,1,8,12-14,16,18-20H2,2-7,9-10H3/b17-15-,27-24+
InChIKeyUMFBRKBOCOZDTM-SXNRGMJRSA-N
XLogP6.86
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide?
The IUPAC name of N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide (CID 154980407) is N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide.
What is the SMILES notation for N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide?
The canonical SMILES for N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide is C=C/C=C\C(CCC)C(CC(=C)N(CC)CCC(C)N(C)/C(C)=N/CC)=C(C)C.
What is the InChIKey of N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide?
The InChIKey is UMFBRKBOCOZDTM-SXNRGMJRSA-N. The full InChI is InChI=1S/C26H47N3/c1-11-15-17-25(16-12-2)26(21(5)6)20-23(8)29(14-4)19-18-22(7)28(10)24(9)27-13-3/h11,15,17,22,25H,1,8,12-14,16,18-20H2,2-7,9-10H3/b17-15-,27-24+.
What are the key properties of N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide?
N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide has a molecular weight of 401.68 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide is sourced from PubChem (CID 154980407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).